[[(E)-4-(2-amino-4-oxo-3H-pteridin-6-yl)-2-hydroxy-3,4-bis(sulfanyl)but-3-enoxy]-hydroxyphosphoryl] [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

C20H24N10O13P2S2 — CID 135764854

IUPAC[[(E)-4-(2-amino-4-oxo-3H-pteridin-6-yl)-2-hydroxy-3,4-bis(sulfanyl)but-3-enoxy]-hydroxyphosphoryl] [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILESNc1nc2ncc(/C(S)=C(\S)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(=O)[nH]c(N)nc54)C(O)C3O)nc2c(=O)[nH]1
InChIInChI=1S/C20H24N10O13P2S2/c21-19-26-14-8(16(34)28-19)25-5(1-23-14)12(46)13(47)6(31)2-40-44(36,37)43-45(38,39)41-3-7-10(32)11(33)18(42-7)30-4-24-9-15(30)27-20(22)29-17(9)35/h1,4,6-7,10-11,18,31-33,46-47H,2-3H2,(H,36,37)(H,38,39)(H3,22,27,29,35)(H3,21,23,26,28,34)/b13-12+
InChIKeyBQRWHFIYTDHAGA-OUKQBFOZSA-N
MW738.55 g/mol
LogP-2.23
Rot. Bonds11

About [[(E)-4-(2-amino-4-oxo-3H-pteridin-6-yl)-2-hydroxy-3,4-bis(sulfanyl)but-3-enoxy]-hydroxyphosphoryl] [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate

[[(E)-4-(2-amino-4-oxo-3H-pteridin-6-yl)-2-hydroxy-3,4-bis(sulfanyl)but-3-enoxy]-hydroxyphosphoryl] [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 135764854) has the molecular formula C20H24N10O13P2S2 and a molecular weight of 738.55 g/mol. Its IUPAC name is [[(E)-4-(2-amino-4-oxo-3H-pteridin-6-yl)-2-hydroxy-3,4-bis(sulfanyl)but-3-enoxy]-hydroxyphosphoryl] [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[[(E)-4-(2-amino-4-oxo-3H-pteridin-6-yl)-2-hydroxy-3,4-bis(sulfanyl)but-3-enoxy]-hydroxyphosphoryl] [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
PubChem CID135764854
Molecular FormulaC20H24N10O13P2S2
Molecular Weight738.55 g/mol
Exact Mass738.04
IUPAC Name[[(E)-4-(2-amino-4-oxo-3H-pteridin-6-yl)-2-hydroxy-3,4-bis(sulfanyl)but-3-enoxy]-hydroxyphosphoryl] [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
SMILESNc1nc2ncc(/C(S)=C(\S)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(=O)[nH]c(N)nc54)C(O)C3O)nc2c(=O)[nH]1
InChIInChI=1S/C20H24N10O13P2S2/c21-19-26-14-8(16(34)28-19)25-5(1-23-14)12(46)13(47)6(31)2-40-44(36,37)43-45(38,39)41-3-7-10(32)11(33)18(42-7)30-4-24-9-15(30)27-20(22)29-17(9)35/h1,4,6-7,10-11,18,31-33,46-47H,2-3H2,(H,36,37)(H,38,39)(H3,22,27,29,35)(H3,21,23,26,28,34)/b13-12+
InChIKeyBQRWHFIYTDHAGA-OUKQBFOZSA-N
XLogP-2.23
TPSA359.35 Ų
H-Bond Donors11
H-Bond Acceptors21
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.55
LogP ≤ 5-2.23
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

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Related Compounds

[[(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,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
[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate
CID 162290140
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate
CID 136663988
[[(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]oxy-fluorophosphinic acid
CID 136806493
[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 136663964
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
[[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]methylphosphonic acid
CID 135413119
[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
CID 136596521
[[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyphosphonamidic acid
CID 135479029

Frequently Asked Questions

What is the IUPAC name of [[(E)-4-(2-amino-4-oxo-3H-pteridin-6-yl)-2-hydroxy-3,4-bis(sulfanyl)but-3-enoxy]-hydroxyphosphoryl] [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of [[(E)-4-(2-amino-4-oxo-3H-pteridin-6-yl)-2-hydroxy-3,4-bis(sulfanyl)but-3-enoxy]-hydroxyphosphoryl] [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 135764854) is [[(E)-4-(2-amino-4-oxo-3H-pteridin-6-yl)-2-hydroxy-3,4-bis(sulfanyl)but-3-enoxy]-hydroxyphosphoryl] [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for [[(E)-4-(2-amino-4-oxo-3H-pteridin-6-yl)-2-hydroxy-3,4-bis(sulfanyl)but-3-enoxy]-hydroxyphosphoryl] [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for [[(E)-4-(2-amino-4-oxo-3H-pteridin-6-yl)-2-hydroxy-3,4-bis(sulfanyl)but-3-enoxy]-hydroxyphosphoryl] [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is Nc1nc2ncc(/C(S)=C(\S)C(O)COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(=O)[nH]c(N)nc54)C(O)C3O)nc2c(=O)[nH]1.
What is the InChIKey of [[(E)-4-(2-amino-4-oxo-3H-pteridin-6-yl)-2-hydroxy-3,4-bis(sulfanyl)but-3-enoxy]-hydroxyphosphoryl] [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is BQRWHFIYTDHAGA-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H24N10O13P2S2/c21-19-26-14-8(16(34)28-19)25-5(1-23-14)12(46)13(47)6(31)2-40-44(36,37)43-45(38,39)41-3-7-10(32)11(33)18(42-7)30-4-24-9-15(30)27-20(22)29-17(9)35/h1,4,6-7,10-11,18,31-33,46-47H,2-3H2,(H,36,37)(H,38,39)(H3,22,27,29,35)(H3,21,23,26,28,34)/b13-12+.
What are the key properties of [[(E)-4-(2-amino-4-oxo-3H-pteridin-6-yl)-2-hydroxy-3,4-bis(sulfanyl)but-3-enoxy]-hydroxyphosphoryl] [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?
[[(E)-4-(2-amino-4-oxo-3H-pteridin-6-yl)-2-hydroxy-3,4-bis(sulfanyl)but-3-enoxy]-hydroxyphosphoryl] [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 738.55 g/mol, XLogP of -2.23, 11 rotatable bonds, 11 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-4-(2-amino-4-oxo-3H-pteridin-6-yl)-2-hydroxy-3,4-bis(sulfanyl)but-3-enoxy]-hydroxyphosphoryl] [5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 135764854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).