[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-phosphonooxymethyl]phosphinic acid

C20H26N10O15P2 — CID 136503591

IUPAC[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-phosphonooxymethyl]phosphinic acid
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](C(OP(=O)(O)O)P(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C20H26N10O15P2/c21-19-25-12-5(14(35)27-19)23-2-29(12)16-9(33)7(31)4(43-16)1-42-46(37,38)18(45-47(39,40)41)11-8(32)10(34)17(44-11)30-3-24-6-13(30)26-20(22)28-15(6)36/h2-4,7-11,16-18,31-34H,1H2,(H,37,38)(H2,39,40,41)(H3,21,25,27,35)(H3,22,26,28,36)/t4-,7-,8+,9-,10-,11+,16-,17-,18?/m1/s1
InChIKeyRQFRSEDYMSTXBM-OIAWFNAFSA-N
MW708.43 g/mol
LogP-4.71
Rot. Bonds9

About [(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-phosphonooxymethyl]phosphinic acid

[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-phosphonooxymethyl]phosphinic acid (PubChem CID 136503591) has the molecular formula C20H26N10O15P2 and a molecular weight of 708.43 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-phosphonooxymethyl]phosphinic acid.

Molecular Properties

Compound Name[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-phosphonooxymethyl]phosphinic acid
PubChem CID136503591
Molecular FormulaC20H26N10O15P2
Molecular Weight708.43 g/mol
Exact Mass708.11
IUPAC Name[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-phosphonooxymethyl]phosphinic acid
SMILESNc1nc2c(ncn2[C@@H]2O[C@H](C(OP(=O)(O)O)P(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C20H26N10O15P2/c21-19-25-12-5(14(35)27-19)23-2-29(12)16-9(33)7(31)4(43-16)1-42-46(37,38)18(45-47(39,40)41)11-8(32)10(34)17(44-11)30-3-24-6-13(30)26-20(22)28-15(6)36/h2-4,7-11,16-18,31-34H,1H2,(H,37,38)(H2,39,40,41)(H3,21,25,27,35)(H3,22,26,28,36)/t4-,7-,8+,9-,10-,11+,16-,17-,18?/m1/s1
InChIKeyRQFRSEDYMSTXBM-OIAWFNAFSA-N
XLogP-4.71
TPSA391.85 Ų
H-Bond Donors11
H-Bond Acceptors20
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500708.43
LogP ≤ 5-4.71
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze [(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-phosphonooxymethyl]phosphinic acid with MolForge

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Related Compounds

[(2S,3S,4R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 136847914
[(2R,3R,4R,5R)-5-(2-(15N)azanyl-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 172897620
CID 135887834
CID 135887834
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 136663964
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 135567316
[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 135402016
[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169493975
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;azane
CID 137205854
[3-[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-2-phosphonooxypropyl] [(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 137221554
[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methyl-trioxidophosphanium
CID 136842194
2-amino-9-[(2R,3R,4S,5R)-5-(dichlorophosphoryloxymethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136849103
lithium;[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate;hydride
CID 173096394

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-phosphonooxymethyl]phosphinic acid?
The IUPAC name of [(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-phosphonooxymethyl]phosphinic acid (CID 136503591) is [(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-phosphonooxymethyl]phosphinic acid.
What is the SMILES notation for [(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-phosphonooxymethyl]phosphinic acid?
The canonical SMILES for [(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-phosphonooxymethyl]phosphinic acid is Nc1nc2c(ncn2[C@@H]2O[C@H](C(OP(=O)(O)O)P(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of [(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-phosphonooxymethyl]phosphinic acid?
The InChIKey is RQFRSEDYMSTXBM-OIAWFNAFSA-N. The full InChI is InChI=1S/C20H26N10O15P2/c21-19-25-12-5(14(35)27-19)23-2-29(12)16-9(33)7(31)4(43-16)1-42-46(37,38)18(45-47(39,40)41)11-8(32)10(34)17(44-11)30-3-24-6-13(30)26-20(22)28-15(6)36/h2-4,7-11,16-18,31-34H,1H2,(H,37,38)(H2,39,40,41)(H3,21,25,27,35)(H3,22,26,28,36)/t4-,7-,8+,9-,10-,11+,16-,17-,18?/m1/s1.
What are the key properties of [(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-phosphonooxymethyl]phosphinic acid?
[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-phosphonooxymethyl]phosphinic acid has a molecular weight of 708.43 g/mol, XLogP of -4.71, 9 rotatable bonds, 11 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]-phosphonooxymethyl]phosphinic acid is sourced from PubChem (CID 136503591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).