[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-[(4aS)-6-hydroxy-8-oxo-5-phenyl-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

C29H36N7O18P3 — CID 90655763

IUPAC[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-[(4aS)-6-hydroxy-8-oxo-5-phenyl-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)C4c3ccccc3)[C@H](O)[C@@H]2O)[C@H]1O
InChIInChI=1S/C29H36N7O18P3/c30-24-19-25(32-11-31-24)36(12-33-19)29-22(39)23(17(52-29)10-50-57(47,48)54-55(42,43)44)53-56(45,46)49-9-16-20(37)21(38)28(51-16)35-7-6-14-15(8-35)26(40)34-27(41)18(14)13-4-2-1-3-5-13/h1-8,11-12,14,16-18,20-23,27-29,37-39,41H,9-10H2,(H,34,40)(H,45,46)(H,47,48)(H2,30,31,32)(H2,42,43,44)/t14-,16-,17-,18?,20-,21-,22-,23-,27?,28-,29-/m1/s1
InChIKeySNSPABLDKKAASH-UZLXVSOXSA-N
MW863.56 g/mol
LogP-1.60
Rot. Bonds13

About [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-[(4aS)-6-hydroxy-8-oxo-5-phenyl-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)-6-hydroxy-8-oxo-5-phenyl-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 90655763) has the molecular formula C29H36N7O18P3 and a molecular weight of 863.56 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-[(4aS)-6-hydroxy-8-oxo-5-phenyl-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)-6-hydroxy-8-oxo-5-phenyl-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 CID90655763
Molecular FormulaC29H36N7O18P3
Molecular Weight863.56 g/mol
Exact Mass863.13
IUPAC Name[(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-[(4aS)-6-hydroxy-8-oxo-5-phenyl-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)C4c3ccccc3)[C@H](O)[C@@H]2O)[C@H]1O
InChIInChI=1S/C29H36N7O18P3/c30-24-19-25(32-11-31-24)36(12-33-19)29-22(39)23(17(52-29)10-50-57(47,48)54-55(42,43)44)53-56(45,46)49-9-16-20(37)21(38)28(51-16)35-7-6-14-15(8-35)26(40)34-27(41)18(14)13-4-2-1-3-5-13/h1-8,11-12,14,16-18,20-23,27-29,37-39,41H,9-10H2,(H,34,40)(H,45,46)(H,47,48)(H2,30,31,32)(H2,42,43,44)/t14-,16-,17-,18?,20-,21-,22-,23-,27?,28-,29-/m1/s1
InChIKeySNSPABLDKKAASH-UZLXVSOXSA-N
XLogP-1.60
TPSA370.39 Ų
H-Bond Donors10
H-Bond Acceptors20
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500863.56
LogP ≤ 5-1.60
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)-6-hydroxy-8-oxo-5-phenyl-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)-6-hydroxy-8-oxo-5-phenyl-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)-6-hydroxy-8-oxo-5-phenyl-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 90655763) is [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-[(4aS)-6-hydroxy-8-oxo-5-phenyl-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)-6-hydroxy-8-oxo-5-phenyl-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)-6-hydroxy-8-oxo-5-phenyl-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)C4c3ccccc3)[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)-6-hydroxy-8-oxo-5-phenyl-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 SNSPABLDKKAASH-UZLXVSOXSA-N. The full InChI is InChI=1S/C29H36N7O18P3/c30-24-19-25(32-11-31-24)36(12-33-19)29-22(39)23(17(52-29)10-50-57(47,48)54-55(42,43)44)53-56(45,46)49-9-16-20(37)21(38)28(51-16)35-7-6-14-15(8-35)26(40)34-27(41)18(14)13-4-2-1-3-5-13/h1-8,11-12,14,16-18,20-23,27-29,37-39,41H,9-10H2,(H,34,40)(H,45,46)(H,47,48)(H2,30,31,32)(H2,42,43,44)/t14-,16-,17-,18?,20-,21-,22-,23-,27?,28-,29-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-3-[[(2R,3S,4R,5R)-5-[(4aS)-6-hydroxy-8-oxo-5-phenyl-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)-6-hydroxy-8-oxo-5-phenyl-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 863.56 g/mol, XLogP of -1.60, 13 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)-6-hydroxy-8-oxo-5-phenyl-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 90655763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).