[2-amino-4-oxo-6,7-bis(sulfanyl)-3,5,8,10-tetrahydropyrano[3,2-g]pteridin-8-yl]methyl dihydrogen phosphate

C10H12N5O6PS2 — CID 136677721

IUPAC[2-amino-4-oxo-6,7-bis(sulfanyl)-3,5,8,10-tetrahydropyrano[3,2-g]pteridin-8-yl]methyl dihydrogen phosphate
SMILESNc1nc2c(c(=O)[nH]1)NC1=C(N2)OC(COP(=O)(O)O)C(S)=C1S
InChIInChI=1S/C10H12N5O6PS2/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19/h2,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16)
InChIKeyMDCODBKNMNJFFI-UHFFFAOYSA-N
MW393.34 g/mol
LogP-0.06
Rot. Bonds3

About [2-amino-4-oxo-6,7-bis(sulfanyl)-3,5,8,10-tetrahydropyrano[3,2-g]pteridin-8-yl]methyl dihydrogen phosphate

[2-amino-4-oxo-6,7-bis(sulfanyl)-3,5,8,10-tetrahydropyrano[3,2-g]pteridin-8-yl]methyl dihydrogen phosphate (PubChem CID 136677721) has the molecular formula C10H12N5O6PS2 and a molecular weight of 393.34 g/mol. Its IUPAC name is [2-amino-4-oxo-6,7-bis(sulfanyl)-3,5,8,10-tetrahydropyrano[3,2-g]pteridin-8-yl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[2-amino-4-oxo-6,7-bis(sulfanyl)-3,5,8,10-tetrahydropyrano[3,2-g]pteridin-8-yl]methyl dihydrogen phosphate
PubChem CID136677721
Molecular FormulaC10H12N5O6PS2
Molecular Weight393.34 g/mol
Exact Mass393.00
IUPAC Name[2-amino-4-oxo-6,7-bis(sulfanyl)-3,5,8,10-tetrahydropyrano[3,2-g]pteridin-8-yl]methyl dihydrogen phosphate
SMILESNc1nc2c(c(=O)[nH]1)NC1=C(N2)OC(COP(=O)(O)O)C(S)=C1S
InChIInChI=1S/C10H12N5O6PS2/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19/h2,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16)
InChIKeyMDCODBKNMNJFFI-UHFFFAOYSA-N
XLogP-0.06
TPSA171.82 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.34
LogP ≤ 5-0.06
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [2-amino-4-oxo-6,7-bis(sulfanyl)-3,5,8,10-tetrahydropyrano[3,2-g]pteridin-8-yl]methyl dihydrogen phosphate with MolForge

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Related Compounds

(5aR,8R,9aR)-2-amino-4-oxo-8-(phosphonooxymethyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate
CID 135566184
2-amino-4-oxo-8-(phosphonooxymethyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate;oxo(sulfanylidene)molybdenum(2+)
CID 136948346
(5aR,8R,9aR)-2-amino-4-oxo-8-(phosphonooxymethyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridine-6,7-dithiolate;oxo(sulfanylidene)molybdenum(2+)
CID 139031809
[(2R,3R,4R,5R)-4-amino-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(phosphonooxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 136593645
[[2-amino-4-oxo-6,7-bis(sulfanyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-8-yl]methoxy-hydroxyphosphoryl] [(2R,5R)-5-(6-amino-2-oxo-1H-pyrimidin-3-ium-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 135582360
[[2-amino-4-oxo-6,7-bis(sulfanyl)-3,8-dihydropyrano[3,2-g]pteridin-8-yl]methoxy-hydroxyphosphoryl] [5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 135497542
[(2R,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-3-hydroxy-4-sulfanyloxolan-2-yl]methyl dihydrogen phosphate
CID 162360739
2-amino-8-ethyl-6,7-bis(sulfanyl)-3,5,5a,8,9a,10-hexahydropyrano[3,2-g]pteridin-4-one
CID 136707557
[5-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 135421946
[(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
[(2S,3S,4R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 136847914
(8S)-2-amino-8-hydroxy-1,7,8,9-tetrahydropurin-6-one
CID 136740661

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-oxo-6,7-bis(sulfanyl)-3,5,8,10-tetrahydropyrano[3,2-g]pteridin-8-yl]methyl dihydrogen phosphate?
The IUPAC name of [2-amino-4-oxo-6,7-bis(sulfanyl)-3,5,8,10-tetrahydropyrano[3,2-g]pteridin-8-yl]methyl dihydrogen phosphate (CID 136677721) is [2-amino-4-oxo-6,7-bis(sulfanyl)-3,5,8,10-tetrahydropyrano[3,2-g]pteridin-8-yl]methyl dihydrogen phosphate.
What is the SMILES notation for [2-amino-4-oxo-6,7-bis(sulfanyl)-3,5,8,10-tetrahydropyrano[3,2-g]pteridin-8-yl]methyl dihydrogen phosphate?
The canonical SMILES for [2-amino-4-oxo-6,7-bis(sulfanyl)-3,5,8,10-tetrahydropyrano[3,2-g]pteridin-8-yl]methyl dihydrogen phosphate is Nc1nc2c(c(=O)[nH]1)NC1=C(N2)OC(COP(=O)(O)O)C(S)=C1S.
What is the InChIKey of [2-amino-4-oxo-6,7-bis(sulfanyl)-3,5,8,10-tetrahydropyrano[3,2-g]pteridin-8-yl]methyl dihydrogen phosphate?
The InChIKey is MDCODBKNMNJFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N5O6PS2/c11-10-14-7-4(8(16)15-10)12-3-6(24)5(23)2(21-9(3)13-7)1-20-22(17,18)19/h2,12,23-24H,1H2,(H2,17,18,19)(H4,11,13,14,15,16).
What are the key properties of [2-amino-4-oxo-6,7-bis(sulfanyl)-3,5,8,10-tetrahydropyrano[3,2-g]pteridin-8-yl]methyl dihydrogen phosphate?
[2-amino-4-oxo-6,7-bis(sulfanyl)-3,5,8,10-tetrahydropyrano[3,2-g]pteridin-8-yl]methyl dihydrogen phosphate has a molecular weight of 393.34 g/mol, XLogP of -0.06, 3 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-oxo-6,7-bis(sulfanyl)-3,5,8,10-tetrahydropyrano[3,2-g]pteridin-8-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 136677721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).