[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-[(4aS)-5-benzyl-6-hydroxy-8-oxo-4a,5,6,7-tetrahydro-2,7-naphthyridin-2-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

C30H38N7O18P3 — CID 90655762

IUPAC[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-[(4aS)-5-benzyl-6-hydroxy-8-oxo-4a,5,6,7-tetrahydro-2,7-naphthyridin-2-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)OC[C@H]2O[C@@H](N3C=C[C@@H]4C(=C3)C(=O)NC(O)C4Cc3ccccc3)[C@H](O)[C@@H]2O)[C@H]1O
InChIInChI=1S/C30H38N7O18P3/c31-25-20-26(33-12-32-25)37(13-34-20)30-23(40)24(19(53-30)11-51-58(48,49)55-56(43,44)45)54-57(46,47)50-10-18-21(38)22(39)29(52-18)36-7-6-15-16(8-14-4-2-1-3-5-14)27(41)35-28(42)17(15)9-36/h1-7,9,12-13,15-16,18-19,21-24,27,29-30,38-41H,8,10-11H2,(H,35,42)(H,46,47)(H,48,49)(H2,31,32,33)(H2,43,44,45)/t15-,16?,18+,19+,21+,22+,23+,24+,27?,29+,30+/m0/s1
InChIKeySBJHDVMGXNABNN-PBPJNBCPSA-N
MW877.59 g/mol
LogP-1.52
Rot. Bonds14

About [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-[(4aS)-5-benzyl-6-hydroxy-8-oxo-4a,5,6,7-tetrahydro-2,7-naphthyridin-2-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate

[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-[(4aS)-5-benzyl-6-hydroxy-8-oxo-4a,5,6,7-tetrahydro-2,7-naphthyridin-2-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (PubChem CID 90655762) has the molecular formula C30H38N7O18P3 and a molecular weight of 877.59 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-[(4aS)-5-benzyl-6-hydroxy-8-oxo-4a,5,6,7-tetrahydro-2,7-naphthyridin-2-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-[(4aS)-5-benzyl-6-hydroxy-8-oxo-4a,5,6,7-tetrahydro-2,7-naphthyridin-2-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
PubChem CID90655762
Molecular FormulaC30H38N7O18P3
Molecular Weight877.59 g/mol
Exact Mass877.15
IUPAC Name[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-[(4aS)-5-benzyl-6-hydroxy-8-oxo-4a,5,6,7-tetrahydro-2,7-naphthyridin-2-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)OC[C@H]2O[C@@H](N3C=C[C@@H]4C(=C3)C(=O)NC(O)C4Cc3ccccc3)[C@H](O)[C@@H]2O)[C@H]1O
InChIInChI=1S/C30H38N7O18P3/c31-25-20-26(33-12-32-25)37(13-34-20)30-23(40)24(19(53-30)11-51-58(48,49)55-56(43,44)45)54-57(46,47)50-10-18-21(38)22(39)29(52-18)36-7-6-15-16(8-14-4-2-1-3-5-14)27(41)35-28(42)17(15)9-36/h1-7,9,12-13,15-16,18-19,21-24,27,29-30,38-41H,8,10-11H2,(H,35,42)(H,46,47)(H,48,49)(H2,31,32,33)(H2,43,44,45)/t15-,16?,18+,19+,21+,22+,23+,24+,27?,29+,30+/m0/s1
InChIKeySBJHDVMGXNABNN-PBPJNBCPSA-N
XLogP-1.52
TPSA370.39 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.59
LogP ≤ 5-1.52
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-[(4aS)-5-benzyl-6-hydroxy-8-oxo-4a,5,6,7-tetrahydro-2,7-naphthyridin-2-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-[(4aS)-5-benzyl-6-hydroxy-8-oxo-4a,5,6,7-tetrahydro-2,7-naphthyridin-2-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-[(4aS)-5-benzyl-6-hydroxy-8-oxo-4a,5,6,7-tetrahydro-2,7-naphthyridin-2-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate (CID 90655762) is [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-[(4aS)-5-benzyl-6-hydroxy-8-oxo-4a,5,6,7-tetrahydro-2,7-naphthyridin-2-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-[(4aS)-5-benzyl-6-hydroxy-8-oxo-4a,5,6,7-tetrahydro-2,7-naphthyridin-2-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-[(4aS)-5-benzyl-6-hydroxy-8-oxo-4a,5,6,7-tetrahydro-2,7-naphthyridin-2-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)OC[C@H]2O[C@@H](N3C=C[C@@H]4C(=C3)C(=O)NC(O)C4Cc3ccccc3)[C@H](O)[C@@H]2O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-[(4aS)-5-benzyl-6-hydroxy-8-oxo-4a,5,6,7-tetrahydro-2,7-naphthyridin-2-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
The InChIKey is SBJHDVMGXNABNN-PBPJNBCPSA-N. The full InChI is InChI=1S/C30H38N7O18P3/c31-25-20-26(33-12-32-25)37(13-34-20)30-23(40)24(19(53-30)11-51-58(48,49)55-56(43,44)45)54-57(46,47)50-10-18-21(38)22(39)29(52-18)36-7-6-15-16(8-14-4-2-1-3-5-14)27(41)35-28(42)17(15)9-36/h1-7,9,12-13,15-16,18-19,21-24,27,29-30,38-41H,8,10-11H2,(H,35,42)(H,46,47)(H,48,49)(H2,31,32,33)(H2,43,44,45)/t15-,16?,18+,19+,21+,22+,23+,24+,27?,29+,30+/m0/s1.
What are the key properties of [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-[(4aS)-5-benzyl-6-hydroxy-8-oxo-4a,5,6,7-tetrahydro-2,7-naphthyridin-2-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate?
[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-[(4aS)-5-benzyl-6-hydroxy-8-oxo-4a,5,6,7-tetrahydro-2,7-naphthyridin-2-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate has a molecular weight of 877.59 g/mol, XLogP of -1.52, 14 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-[(4aS)-5-benzyl-6-hydroxy-8-oxo-4a,5,6,7-tetrahydro-2,7-naphthyridin-2-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate is sourced from PubChem (CID 90655762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).