(5aS,6R,7R,8R,9aR)-2-amino-6,7-dihydroxy-8-(hydroxymethyl)-3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one;hydrate

C10H17N5O6 — CID 139043353

IUPAC(5aS,6R,7R,8R,9aR)-2-amino-6,7-dihydroxy-8-(hydroxymethyl)-3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one;hydrate
SMILESNc1nc2c(c(=O)[nH]1)N[C@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1N2.O
InChIInChI=1S/C10H15N5O5.H2O/c11-10-14-7-4(8(19)15-10)12-3-6(18)5(17)2(1-16)20-9(3)13-7;/h2-3,5-6,9,12,16-18H,1H2,(H4,11,13,14,15,19);1H2/t2-,3+,5+,6-,9-;/m1./s1
InChIKeyGQSPVZCLBHQRJZ-REMBRXAJSA-N
MW303.28 g/mol
LogP-3.83
Rot. Bonds1

About (5aS,6R,7R,8R,9aR)-2-amino-6,7-dihydroxy-8-(hydroxymethyl)-3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one;hydrate

(5aS,6R,7R,8R,9aR)-2-amino-6,7-dihydroxy-8-(hydroxymethyl)-3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one;hydrate (PubChem CID 139043353) has the molecular formula C10H17N5O6 and a molecular weight of 303.28 g/mol. Its IUPAC name is (5aS,6R,7R,8R,9aR)-2-amino-6,7-dihydroxy-8-(hydroxymethyl)-3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one;hydrate.

Molecular Properties

Compound Name(5aS,6R,7R,8R,9aR)-2-amino-6,7-dihydroxy-8-(hydroxymethyl)-3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one;hydrate
PubChem CID139043353
Molecular FormulaC10H17N5O6
Molecular Weight303.28 g/mol
Exact Mass303.12
IUPAC Name(5aS,6R,7R,8R,9aR)-2-amino-6,7-dihydroxy-8-(hydroxymethyl)-3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one;hydrate
SMILESNc1nc2c(c(=O)[nH]1)N[C@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1N2.O
InChIInChI=1S/C10H15N5O5.H2O/c11-10-14-7-4(8(19)15-10)12-3-6(18)5(17)2(1-16)20-9(3)13-7;/h2-3,5-6,9,12,16-18H,1H2,(H4,11,13,14,15,19);1H2/t2-,3+,5+,6-,9-;/m1./s1
InChIKeyGQSPVZCLBHQRJZ-REMBRXAJSA-N
XLogP-3.83
TPSA197.25 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.28
LogP ≤ 5-3.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Analyze (5aS,6R,7R,8R,9aR)-2-amino-6,7-dihydroxy-8-(hydroxymethyl)-3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one;hydrate with MolForge

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Related Compounds

Fosdenopterin
CID 135463437
Fosdenopterin Hydrobromide
CID 145722612
Tetrahydroneopterin
CID 135418307
Tetrahydromonapterin
CID 135874854
N-(4-Amino-2-methoxy-1-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)pentopyranosylamine
CID 375432
(5aR,6R,7R,9aS)-6,7-dihydroxy-2-methoxy-3-methyl-5a,6,7,8,9a,10-hexahydro-5H-pyrano[3,2-g]pteridin-4-one
CID 393221
N-(5-Amino-6-hydroxy-2-methoxypyrimidin-4-yl)hexopyranosylamine
CID 135503413
Nulibry Hydrobromide Salt
CID 136259933
Tetrahydro-limipterin
CID 139585910
(5aS,6R,7S,9aR)-6,7-dihydroxy-2-methoxy-3-methyl-5a,6,7,8,9a,10-hexahydro-5H-pyrano[3,2-g]pteridin-4-one
CID 489317
4(3H)-Pyrimidinone, 2-methoxy-3-methyl-6-(alpha-D-xylopyranosylamino)-5-(D-xylopyranosylamino)-
CID 484322
4(3H)-Pyrimidinone, 6-amino-2-methoxy-3-methyl-5-(beta-D-xylopyranosylamino)-
CID 484328

Frequently Asked Questions

What is the IUPAC name of (5aS,6R,7R,8R,9aR)-2-amino-6,7-dihydroxy-8-(hydroxymethyl)-3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one;hydrate?
The IUPAC name of (5aS,6R,7R,8R,9aR)-2-amino-6,7-dihydroxy-8-(hydroxymethyl)-3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one;hydrate (CID 139043353) is (5aS,6R,7R,8R,9aR)-2-amino-6,7-dihydroxy-8-(hydroxymethyl)-3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one;hydrate.
What is the SMILES notation for (5aS,6R,7R,8R,9aR)-2-amino-6,7-dihydroxy-8-(hydroxymethyl)-3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one;hydrate?
The canonical SMILES for (5aS,6R,7R,8R,9aR)-2-amino-6,7-dihydroxy-8-(hydroxymethyl)-3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one;hydrate is Nc1nc2c(c(=O)[nH]1)N[C@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1N2.O.
What is the InChIKey of (5aS,6R,7R,8R,9aR)-2-amino-6,7-dihydroxy-8-(hydroxymethyl)-3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one;hydrate?
The InChIKey is GQSPVZCLBHQRJZ-REMBRXAJSA-N. The full InChI is InChI=1S/C10H15N5O5.H2O/c11-10-14-7-4(8(19)15-10)12-3-6(18)5(17)2(1-16)20-9(3)13-7;/h2-3,5-6,9,12,16-18H,1H2,(H4,11,13,14,15,19);1H2/t2-,3+,5+,6-,9-;/m1./s1.
What are the key properties of (5aS,6R,7R,8R,9aR)-2-amino-6,7-dihydroxy-8-(hydroxymethyl)-3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one;hydrate?
(5aS,6R,7R,8R,9aR)-2-amino-6,7-dihydroxy-8-(hydroxymethyl)-3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one;hydrate has a molecular weight of 303.28 g/mol, XLogP of -3.83, 1 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6R,7R,8R,9aR)-2-amino-6,7-dihydroxy-8-(hydroxymethyl)-3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one;hydrate is sourced from PubChem (CID 139043353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).