[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate

C78H99F5N22O54P8 — CID 177099480

IUPAC[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate
SMILESCC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(OC)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(F)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(F)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(OC)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(OC)[C@H]1OP(=O)(O)OC
InChIInChI=1S/C78H99F5N22O54P8/c1-6-30-51(45(79)64(144-30)98-14-7-38(84)91-72(98)110)152-161(119,120)141-26-36-57(59(133-2)69(149-36)103-19-12-43(108)96-77(103)115)158-166(129,130)140-24-34-53(47(81)66(146-34)100-16-9-40(86)93-74(100)112)154-162(121,122)137-21-31-52(46(80)65(145-31)99-15-8-39(85)92-73(99)111)153-163(123,124)138-22-32-54(48(82)67(147-32)101-17-10-41(106)94-75(101)113)155-164(125,126)139-23-33-55(49(83)68(148-33)102-18-11-42(107)95-76(102)114)156-165(127,128)142-27-37-58(60(134-3)70(150-37)104-20-13-44(109)97-78(104)116)159-167(131,132)143-25-35-56(157-160(117,118)136-5)61(135-4)71(151-35)105-29-90-50-62(87)88-28-89-63(50)105/h7-20,28-37,45-49,51-61,64-71H,6,21-27H2,1-5H3,(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H2,84,91,110)(H2,85,92,111)(H2,86,93,112)(H2,87,88,89)(H,94,106,113)(H,95,107,114)(H,96,108,115)(H,97,109,116)/t30-,31-,32-,33-,34-,35-,36-,37-,45?,46?,47?,48?,49?,51+,52+,53+,54+,55+,56+,57+,58+,59?,60?,61?,64-,65-,66-,67-,68-,69-,70-,71-/m1/s1
InChIKeyAXORFUZFWIWXOY-IIPOCZFDSA-N
MW2551.53 g/mol
LogP-3.90
Rot. Bonds50

About [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate

[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate (PubChem CID 177099480) has the molecular formula C78H99F5N22O54P8 and a molecular weight of 2551.53 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate
PubChem CID177099480
Molecular FormulaC78H99F5N22O54P8
Molecular Weight2551.53 g/mol
Exact Mass2550.35
IUPAC Name[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate
SMILESCC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(OC)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(F)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(F)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(OC)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(OC)[C@H]1OP(=O)(O)OC
InChIInChI=1S/C78H99F5N22O54P8/c1-6-30-51(45(79)64(144-30)98-14-7-38(84)91-72(98)110)152-161(119,120)141-26-36-57(59(133-2)69(149-36)103-19-12-43(108)96-77(103)115)158-166(129,130)140-24-34-53(47(81)66(146-34)100-16-9-40(86)93-74(100)112)154-162(121,122)137-21-31-52(46(80)65(145-31)99-15-8-39(85)92-73(99)111)153-163(123,124)138-22-32-54(48(82)67(147-32)101-17-10-41(106)94-75(101)113)155-164(125,126)139-23-33-55(49(83)68(148-33)102-18-11-42(107)95-76(102)114)156-165(127,128)142-27-37-58(60(134-3)70(150-37)104-20-13-44(109)97-78(104)116)159-167(131,132)143-25-35-56(157-160(117,118)136-5)61(135-4)71(151-35)105-29-90-50-62(87)88-28-89-63(50)105/h7-20,28-37,45-49,51-61,64-71H,6,21-27H2,1-5H3,(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H2,84,91,110)(H2,85,92,111)(H2,86,93,112)(H2,87,88,89)(H,94,106,113)(H,95,107,114)(H,96,108,115)(H,97,109,116)/t30-,31-,32-,33-,34-,35-,36-,37-,45?,46?,47?,48?,49?,51+,52+,53+,54+,55+,56+,57+,58+,59?,60?,61?,64-,65-,66-,67-,68-,69-,70-,71-/m1/s1
InChIKeyAXORFUZFWIWXOY-IIPOCZFDSA-N
XLogP-3.90
TPSA1019.40 Ų
H-Bond Donors16
H-Bond Acceptors64
Rotatable Bonds50
Heavy Atoms167
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002551.53
LogP ≤ 5-3.90
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1064

Computed Properties (RDKit)

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

Analyze [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate with MolForge

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Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate (CID 177099480) is [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate is CC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(OC)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(F)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(F)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)C(OC)[C@H]1OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C(OC)[C@H]1OP(=O)(O)OC.
What is the InChIKey of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is AXORFUZFWIWXOY-IIPOCZFDSA-N. The full InChI is InChI=1S/C78H99F5N22O54P8/c1-6-30-51(45(79)64(144-30)98-14-7-38(84)91-72(98)110)152-161(119,120)141-26-36-57(59(133-2)69(149-36)103-19-12-43(108)96-77(103)115)158-166(129,130)140-24-34-53(47(81)66(146-34)100-16-9-40(86)93-74(100)112)154-162(121,122)137-21-31-52(46(80)65(145-31)99-15-8-39(85)92-73(99)111)153-163(123,124)138-22-32-54(48(82)67(147-32)101-17-10-41(106)94-75(101)113)155-164(125,126)139-23-33-55(49(83)68(148-33)102-18-11-42(107)95-76(102)114)156-165(127,128)142-27-37-58(60(134-3)70(150-37)104-20-13-44(109)97-78(104)116)159-167(131,132)143-25-35-56(157-160(117,118)136-5)61(135-4)71(151-35)105-29-90-50-62(87)88-28-89-63(50)105/h7-20,28-37,45-49,51-61,64-71H,6,21-27H2,1-5H3,(H,117,118)(H,119,120)(H,121,122)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H2,84,91,110)(H2,85,92,111)(H2,86,93,112)(H2,87,88,89)(H,94,106,113)(H,95,107,114)(H,96,108,115)(H,97,109,116)/t30-,31-,32-,33-,34-,35-,36-,37-,45?,46?,47?,48?,49?,51+,52+,53+,54+,55+,56+,57+,58+,59?,60?,61?,64-,65-,66-,67-,68-,69-,70-,71-/m1/s1.
What are the key properties of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate?
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 2551.53 g/mol, XLogP of -3.90, 50 rotatable bonds, 16 hydrogen bond donors, and 64 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,3S,5R)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-ethyl-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl] [(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[hydroxy(methoxy)phosphoryl]oxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 177099480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).