[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[4-(3,4,5-trioctadecoxybenzoyl)piperazine-1-carbonyl]benzoate

C195H270N22O46P4S3Si — CID 170536464

IUPAC[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[4-(3,4,5-trioctadecoxybenzoyl)piperazine-1-carbonyl]benzoate
SMILES[C-]#[N+]CCOP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(NC(=O)c3ccccc3)nc2=O)[C@@H](OCCOC)C1OP(=S)(OCC[N+]#[C-])OC[C@H]1O[C@@H](n2cc(C)c(NC(=O)c3ccccc3)nc2=O)[C@@H](OCCOC)C1OP(=S)(OCC[N+]#[C-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H](OCCOC)C1OC(=O)c1ccc(C(=O)N2CCN(C(=O)c3cc(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c3)CC2)cc1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC1[C@@H](COP(=S)(OCC[N+]#[C-])OC2[C@@H](CO)O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H]2OCCOC)O[C@@H](n2cc(C)c(NC(=O)c3ccccc3)nc2=O)[C@H]1OCCOC
InChIInChI=1S/C195H270N22O46P4S3Si/c1-20-23-26-29-32-35-38-41-44-47-50-53-56-59-62-83-108-237-154-126-149(127-155(238-109-84-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-2)162(154)239-110-85-64-61-58-55-52-49-46-43-40-37-34-31-28-25-22-3)184(225)212-106-104-211(105-107-212)183(224)148-98-99-153(150(125-148)133-253-271(195(8,9)10,151-94-79-69-80-95-151)152-96-81-70-82-97-152)190(226)259-163-157(255-185(168(163)240-120-115-232-15)216-131-143(7)178(219)210-194(216)230)135-250-266(269,247-113-102-198-13)263-167-160(258-188(172(167)244-124-119-236-19)215-130-142(6)175(209-193(215)229)205-181(222)146-90-75-67-76-91-146)137-252-267(270,248-114-103-199-14)262-166-158(256-187(171(166)243-123-118-235-18)214-129-141(5)174(208-192(214)228)204-180(221)145-88-73-66-74-89-145)134-249-264(231,245-111-100-196-11)260-165-159(257-186(170(165)242-122-117-234-17)213-128-140(4)173(207-191(213)227)203-179(220)144-86-71-65-72-87-144)136-251-265(268,246-112-101-197-12)261-164-156(132-218)254-189(169(164)241-121-116-233-16)217-139-202-161-176(200-138-201-177(161)217)206-182(223)147-92-77-68-78-93-147/h65-82,86-99,125-131,138-139,156-160,163-172,185-189,218H,20-64,83-85,100-124,132-137H2,1-10,15-19H3,(H,210,219,230)(H,200,201,206,223)(H,203,207,220,227)(H,204,208,221,228)(H,205,209,222,229)/t156-,157-,158-,159-,160-,163?,164?,165?,166?,167?,168+,169+,170+,171+,172+,185-,186-,187-,188-,189-,264?,265?,266?,267?/m1/s1
InChIKeyJKJIURIFQVMLNN-LNGQLURISA-N
MW3906.60 g/mol
LogP32.98
Rot. Bonds129

About [(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[4-(3,4,5-trioctadecoxybenzoyl)piperazine-1-carbonyl]benzoate

[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[4-(3,4,5-trioctadecoxybenzoyl)piperazine-1-carbonyl]benzoate (PubChem CID 170536464) has the molecular formula C195H270N22O46P4S3Si and a molecular weight of 3906.60 g/mol. Its IUPAC name is [(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[4-(3,4,5-trioctadecoxybenzoyl)piperazine-1-carbonyl]benzoate.

Molecular Properties

Compound Name[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[4-(3,4,5-trioctadecoxybenzoyl)piperazine-1-carbonyl]benzoate
PubChem CID170536464
Molecular FormulaC195H270N22O46P4S3Si
Molecular Weight3906.60 g/mol
Exact Mass3903.73
IUPAC Name[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[4-(3,4,5-trioctadecoxybenzoyl)piperazine-1-carbonyl]benzoate
SMILES[C-]#[N+]CCOP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(NC(=O)c3ccccc3)nc2=O)[C@@H](OCCOC)C1OP(=S)(OCC[N+]#[C-])OC[C@H]1O[C@@H](n2cc(C)c(NC(=O)c3ccccc3)nc2=O)[C@@H](OCCOC)C1OP(=S)(OCC[N+]#[C-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H](OCCOC)C1OC(=O)c1ccc(C(=O)N2CCN(C(=O)c3cc(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c3)CC2)cc1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC1[C@@H](COP(=S)(OCC[N+]#[C-])OC2[C@@H](CO)O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H]2OCCOC)O[C@@H](n2cc(C)c(NC(=O)c3ccccc3)nc2=O)[C@H]1OCCOC
InChIInChI=1S/C195H270N22O46P4S3Si/c1-20-23-26-29-32-35-38-41-44-47-50-53-56-59-62-83-108-237-154-126-149(127-155(238-109-84-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-2)162(154)239-110-85-64-61-58-55-52-49-46-43-40-37-34-31-28-25-22-3)184(225)212-106-104-211(105-107-212)183(224)148-98-99-153(150(125-148)133-253-271(195(8,9)10,151-94-79-69-80-95-151)152-96-81-70-82-97-152)190(226)259-163-157(255-185(168(163)240-120-115-232-15)216-131-143(7)178(219)210-194(216)230)135-250-266(269,247-113-102-198-13)263-167-160(258-188(172(167)244-124-119-236-19)215-130-142(6)175(209-193(215)229)205-181(222)146-90-75-67-76-91-146)137-252-267(270,248-114-103-199-14)262-166-158(256-187(171(166)243-123-118-235-18)214-129-141(5)174(208-192(214)228)204-180(221)145-88-73-66-74-89-145)134-249-264(231,245-111-100-196-11)260-165-159(257-186(170(165)242-122-117-234-17)213-128-140(4)173(207-191(213)227)203-179(220)144-86-71-65-72-87-144)136-251-265(268,246-112-101-197-12)261-164-156(132-218)254-189(169(164)241-121-116-233-16)217-139-202-161-176(200-138-201-177(161)217)206-182(223)147-92-77-68-78-93-147/h65-82,86-99,125-131,138-139,156-160,163-172,185-189,218H,20-64,83-85,100-124,132-137H2,1-10,15-19H3,(H,210,219,230)(H,200,201,206,223)(H,203,207,220,227)(H,204,208,221,228)(H,205,209,222,229)/t156-,157-,158-,159-,160-,163?,164?,165?,166?,167?,168+,169+,170+,171+,172+,185-,186-,187-,188-,189-,264?,265?,266?,267?/m1/s1
InChIKeyJKJIURIFQVMLNN-LNGQLURISA-N
XLogP32.98
TPSA727.32 Ų
H-Bond Donors6
H-Bond Acceptors60
Rotatable Bonds129
Heavy Atoms271
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003906.60
LogP ≤ 532.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1060

Analyze [(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[4-(3,4,5-trioctadecoxybenzoyl)piperazine-1-carbonyl]benzoate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[4-(3,4,5-trioctadecoxybenzoyl)piperazine-1-carbonyl]benzoate?
The IUPAC name of [(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[4-(3,4,5-trioctadecoxybenzoyl)piperazine-1-carbonyl]benzoate (CID 170536464) is [(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[4-(3,4,5-trioctadecoxybenzoyl)piperazine-1-carbonyl]benzoate.
What is the SMILES notation for [(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[4-(3,4,5-trioctadecoxybenzoyl)piperazine-1-carbonyl]benzoate?
The canonical SMILES for [(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[4-(3,4,5-trioctadecoxybenzoyl)piperazine-1-carbonyl]benzoate is [C-]#[N+]CCOP(=O)(OC[C@H]1O[C@@H](n2cc(C)c(NC(=O)c3ccccc3)nc2=O)[C@@H](OCCOC)C1OP(=S)(OCC[N+]#[C-])OC[C@H]1O[C@@H](n2cc(C)c(NC(=O)c3ccccc3)nc2=O)[C@@H](OCCOC)C1OP(=S)(OCC[N+]#[C-])OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)[C@@H](OCCOC)C1OC(=O)c1ccc(C(=O)N2CCN(C(=O)c3cc(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c(OCCCCCCCCCCCCCCCCCC)c3)CC2)cc1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)OC1[C@@H](COP(=S)(OCC[N+]#[C-])OC2[C@@H](CO)O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@H]2OCCOC)O[C@@H](n2cc(C)c(NC(=O)c3ccccc3)nc2=O)[C@H]1OCCOC.
What is the InChIKey of [(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[4-(3,4,5-trioctadecoxybenzoyl)piperazine-1-carbonyl]benzoate?
The InChIKey is JKJIURIFQVMLNN-LNGQLURISA-N. The full InChI is InChI=1S/C195H270N22O46P4S3Si/c1-20-23-26-29-32-35-38-41-44-47-50-53-56-59-62-83-108-237-154-126-149(127-155(238-109-84-63-60-57-54-51-48-45-42-39-36-33-30-27-24-21-2)162(154)239-110-85-64-61-58-55-52-49-46-43-40-37-34-31-28-25-22-3)184(225)212-106-104-211(105-107-212)183(224)148-98-99-153(150(125-148)133-253-271(195(8,9)10,151-94-79-69-80-95-151)152-96-81-70-82-97-152)190(226)259-163-157(255-185(168(163)240-120-115-232-15)216-131-143(7)178(219)210-194(216)230)135-250-266(269,247-113-102-198-13)263-167-160(258-188(172(167)244-124-119-236-19)215-130-142(6)175(209-193(215)229)205-181(222)146-90-75-67-76-91-146)137-252-267(270,248-114-103-199-14)262-166-158(256-187(171(166)243-123-118-235-18)214-129-141(5)174(208-192(214)228)204-180(221)145-88-73-66-74-89-145)134-249-264(231,245-111-100-196-11)260-165-159(257-186(170(165)242-122-117-234-17)213-128-140(4)173(207-191(213)227)203-179(220)144-86-71-65-72-87-144)136-251-265(268,246-112-101-197-12)261-164-156(132-218)254-189(169(164)241-121-116-233-16)217-139-202-161-176(200-138-201-177(161)217)206-182(223)147-92-77-68-78-93-147/h65-82,86-99,125-131,138-139,156-160,163-172,185-189,218H,20-64,83-85,100-124,132-137H2,1-10,15-19H3,(H,210,219,230)(H,200,201,206,223)(H,203,207,220,227)(H,204,208,221,228)(H,205,209,222,229)/t156-,157-,158-,159-,160-,163?,164?,165?,166?,167?,168+,169+,170+,171+,172+,185-,186-,187-,188-,189-,264?,265?,266?,267?/m1/s1.
What are the key properties of [(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[4-(3,4,5-trioctadecoxybenzoyl)piperazine-1-carbonyl]benzoate?
[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[4-(3,4,5-trioctadecoxybenzoyl)piperazine-1-carbonyl]benzoate has a molecular weight of 3906.60 g/mol, XLogP of 32.98, 129 rotatable bonds, 6 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-(hydroxymethyl)-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphoryl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)oxolan-3-yl]oxy-(2-isocyanoethoxy)phosphinothioyl]oxymethyl]-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[4-(3,4,5-trioctadecoxybenzoyl)piperazine-1-carbonyl]benzoate is sourced from PubChem (CID 170536464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).