N-[2-[2-[2-[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxyethoxy]ethoxy]ethyl]-4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(3-aminopropoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butanamide

C155H276BrN17O51P4S5 — CID 170941429

IUPACN-[2-[2-[2-[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxyethoxy]ethoxy]ethyl]-4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(3-aminopropoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butanamide
SMILESCc1cn([C@H]2C[C@@H](OP(=S)(OCCOCCOCCNC(=O)CCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCN)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@H]3C(C)C)[C@@H](COP(O)(=S)O[C@@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=S)(S)O[C@@H]3C[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(O)(=S)O[C@@H]3C[C@H](n4cc(Br)c(=O)[nH]c4=O)O[C@@H]3CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C155H276BrN17O51P4S5/c1-125(2)127-112-141(169-57-53-138(158)163-152(169)179)217-134(127)120-214-227(231,223-131-115-143(171-117-126(3)148(176)167-154(171)181)219-135(131)121-212-226(184,230)222-130-114-145(173-124-162-146-147(173)165-151(160)166-150(146)178)220-137(130)123-215-228(232,233)224-132-116-142(170-58-54-139(159)164-153(170)180)218-136(132)122-213-225(183,229)221-129-113-144(216-133(129)119-174)172-118-128(156)149(177)168-155(172)182)211-111-110-210-109-108-209-107-56-161-140(175)52-50-105-207-103-48-46-101-205-99-44-42-97-203-95-40-38-93-201-91-36-34-89-199-87-32-30-85-197-83-28-26-81-195-79-24-22-77-193-75-20-18-73-191-71-16-14-69-189-67-12-10-65-187-63-8-6-61-185-59-4-5-60-186-62-7-9-64-188-66-11-13-68-190-70-15-17-72-192-74-19-21-76-194-78-23-25-80-196-82-27-29-84-198-86-31-33-88-200-90-35-37-92-202-94-39-41-96-204-98-43-45-100-206-102-47-49-104-208-106-51-55-157/h53-54,57-58,117-118,124-125,127,129-137,141-145,174H,4-52,55-56,59-116,119-123,157H2,1-3H3,(H,161,175)(H,183,229)(H,184,230)(H,232,233)(H2,158,163,179)(H2,159,164,180)(H,167,176,181)(H,168,177,182)(H3,160,165,166,178)/t127-,129+,130+,131+,132+,133+,134+,135+,136+,137+,141+,142+,143+,144+,145+,225?,226?,227?/m0/s1
InChIKeyIBVAWFCLTAUOTR-MFCOTUFCSA-N
MW3558.12 g/mol
LogP19.31
Rot. Bonds159

About N-[2-[2-[2-[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxyethoxy]ethoxy]ethyl]-4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(3-aminopropoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butanamide

N-[2-[2-[2-[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxyethoxy]ethoxy]ethyl]-4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(3-aminopropoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butanamide (PubChem CID 170941429) has the molecular formula C155H276BrN17O51P4S5 and a molecular weight of 3558.12 g/mol. Its IUPAC name is N-[2-[2-[2-[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxyethoxy]ethoxy]ethyl]-4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(3-aminopropoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butanamide.

Molecular Properties

Compound NameN-[2-[2-[2-[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxyethoxy]ethoxy]ethyl]-4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(3-aminopropoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butanamide
PubChem CID170941429
Molecular FormulaC155H276BrN17O51P4S5
Molecular Weight3558.12 g/mol
Exact Mass3554.63
IUPAC NameN-[2-[2-[2-[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxyethoxy]ethoxy]ethyl]-4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(3-aminopropoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butanamide
SMILESCc1cn([C@H]2C[C@@H](OP(=S)(OCCOCCOCCNC(=O)CCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCN)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@H]3C(C)C)[C@@H](COP(O)(=S)O[C@@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=S)(S)O[C@@H]3C[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(O)(=S)O[C@@H]3C[C@H](n4cc(Br)c(=O)[nH]c4=O)O[C@@H]3CO)O2)c(=O)[nH]c1=O
InChIInChI=1S/C155H276BrN17O51P4S5/c1-125(2)127-112-141(169-57-53-138(158)163-152(169)179)217-134(127)120-214-227(231,223-131-115-143(171-117-126(3)148(176)167-154(171)181)219-135(131)121-212-226(184,230)222-130-114-145(173-124-162-146-147(173)165-151(160)166-150(146)178)220-137(130)123-215-228(232,233)224-132-116-142(170-58-54-139(159)164-153(170)180)218-136(132)122-213-225(183,229)221-129-113-144(216-133(129)119-174)172-118-128(156)149(177)168-155(172)182)211-111-110-210-109-108-209-107-56-161-140(175)52-50-105-207-103-48-46-101-205-99-44-42-97-203-95-40-38-93-201-91-36-34-89-199-87-32-30-85-197-83-28-26-81-195-79-24-22-77-193-75-20-18-73-191-71-16-14-69-189-67-12-10-65-187-63-8-6-61-185-59-4-5-60-186-62-7-9-64-188-66-11-13-68-190-70-15-17-72-192-74-19-21-76-194-78-23-25-80-196-82-27-29-84-198-86-31-33-88-200-90-35-37-92-202-94-39-41-96-204-98-43-45-100-206-102-47-49-104-208-106-51-55-157/h53-54,57-58,117-118,124-125,127,129-137,141-145,174H,4-52,55-56,59-116,119-123,157H2,1-3H3,(H,161,175)(H,183,229)(H,184,230)(H,232,233)(H2,158,163,179)(H2,159,164,180)(H,167,176,181)(H,168,177,182)(H3,160,165,166,178)/t127-,129+,130+,131+,132+,133+,134+,135+,136+,137+,141+,142+,143+,144+,145+,225?,226?,227?/m0/s1
InChIKeyIBVAWFCLTAUOTR-MFCOTUFCSA-N
XLogP19.31
TPSA806.14 Ų
H-Bond Donors12
H-Bond Acceptors66
Rotatable Bonds159
Heavy Atoms233
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003558.12
LogP ≤ 519.31
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1066

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze N-[2-[2-[2-[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxyethoxy]ethoxy]ethyl]-4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(3-aminopropoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butanamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxyethoxy]ethoxy]ethyl]-4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(3-aminopropoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butanamide?
The IUPAC name of N-[2-[2-[2-[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxyethoxy]ethoxy]ethyl]-4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(3-aminopropoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butanamide (CID 170941429) is N-[2-[2-[2-[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxyethoxy]ethoxy]ethyl]-4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(3-aminopropoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butanamide.
What is the SMILES notation for N-[2-[2-[2-[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxyethoxy]ethoxy]ethyl]-4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(3-aminopropoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butanamide?
The canonical SMILES for N-[2-[2-[2-[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxyethoxy]ethoxy]ethyl]-4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(3-aminopropoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butanamide is Cc1cn([C@H]2C[C@@H](OP(=S)(OCCOCCOCCNC(=O)CCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCCOCCCN)OC[C@H]3O[C@@H](n4ccc(N)nc4=O)C[C@H]3C(C)C)[C@@H](COP(O)(=S)O[C@@H]3C[C@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@@H]3COP(=S)(S)O[C@@H]3C[C@H](n4ccc(N)nc4=O)O[C@@H]3COP(O)(=S)O[C@@H]3C[C@H](n4cc(Br)c(=O)[nH]c4=O)O[C@@H]3CO)O2)c(=O)[nH]c1=O.
What is the InChIKey of N-[2-[2-[2-[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxyethoxy]ethoxy]ethyl]-4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(3-aminopropoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butanamide?
The InChIKey is IBVAWFCLTAUOTR-MFCOTUFCSA-N. The full InChI is InChI=1S/C155H276BrN17O51P4S5/c1-125(2)127-112-141(169-57-53-138(158)163-152(169)179)217-134(127)120-214-227(231,223-131-115-143(171-117-126(3)148(176)167-154(171)181)219-135(131)121-212-226(184,230)222-130-114-145(173-124-162-146-147(173)165-151(160)166-150(146)178)220-137(130)123-215-228(232,233)224-132-116-142(170-58-54-139(159)164-153(170)180)218-136(132)122-213-225(183,229)221-129-113-144(216-133(129)119-174)172-118-128(156)149(177)168-155(172)182)211-111-110-210-109-108-209-107-56-161-140(175)52-50-105-207-103-48-46-101-205-99-44-42-97-203-95-40-38-93-201-91-36-34-89-199-87-32-30-85-197-83-28-26-81-195-79-24-22-77-193-75-20-18-73-191-71-16-14-69-189-67-12-10-65-187-63-8-6-61-185-59-4-5-60-186-62-7-9-64-188-66-11-13-68-190-70-15-17-72-192-74-19-21-76-194-78-23-25-80-196-82-27-29-84-198-86-31-33-88-200-90-35-37-92-202-94-39-41-96-204-98-43-45-100-206-102-47-49-104-208-106-51-55-157/h53-54,57-58,117-118,124-125,127,129-137,141-145,174H,4-52,55-56,59-116,119-123,157H2,1-3H3,(H,161,175)(H,183,229)(H,184,230)(H,232,233)(H2,158,163,179)(H2,159,164,180)(H,167,176,181)(H,168,177,182)(H3,160,165,166,178)/t127-,129+,130+,131+,132+,133+,134+,135+,136+,137+,141+,142+,143+,144+,145+,225?,226?,227?/m0/s1.
What are the key properties of N-[2-[2-[2-[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxyethoxy]ethoxy]ethyl]-4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(3-aminopropoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butanamide?
N-[2-[2-[2-[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxyethoxy]ethoxy]ethyl]-4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(3-aminopropoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butanamide has a molecular weight of 3558.12 g/mol, XLogP of 19.31, 159 rotatable bonds, 12 hydrogen bond donors, and 66 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-[2-[[(2R,3R,5R)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,3R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3R,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2S,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxyethoxy]ethoxy]ethyl]-4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(3-aminopropoxy)butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butoxy]butanamide is sourced from PubChem (CID 170941429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).