(6S,7R)-2-amino-6,7-dihydroxy-3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one

C9H13N5O4 — CID 137315997

IUPAC(6S,7R)-2-amino-6,7-dihydroxy-3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one
SMILESNc1nc2c(c(=O)[nH]1)NC1C(N2)OC[C@@H](O)[C@H]1O
InChIInChI=1S/C9H13N5O4/c10-9-13-6-4(7(17)14-9)11-3-5(16)2(15)1-18-8(3)12-6/h2-3,5,8,11,15-16H,1H2,(H4,10,12,13,14,17)/t2-,3?,5-,8?/m1/s1
InChIKeyJFRJTONPCKLBAT-GZCSYDMCSA-N
MW255.23 g/mol
LogP-2.36
Rot. Bonds

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

(6S,7R)-2-amino-6,7-dihydroxy-3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one (PubChem CID 137315997) has the molecular formula C9H13N5O4 and a molecular weight of 255.23 g/mol. Its IUPAC name is (6S,7R)-2-amino-6,7-dihydroxy-3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one.

Molecular Properties

Compound Name(6S,7R)-2-amino-6,7-dihydroxy-3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one
PubChem CID137315997
Molecular FormulaC9H13N5O4
Molecular Weight255.23 g/mol
Exact Mass255.10
IUPAC Name(6S,7R)-2-amino-6,7-dihydroxy-3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one
SMILESNc1nc2c(c(=O)[nH]1)NC1C(N2)OC[C@@H](O)[C@H]1O
InChIInChI=1S/C9H13N5O4/c10-9-13-6-4(7(17)14-9)11-3-5(16)2(15)1-18-8(3)12-6/h2-3,5,8,11,15-16H,1H2,(H4,10,12,13,14,17)/t2-,3?,5-,8?/m1/s1
InChIKeyJFRJTONPCKLBAT-GZCSYDMCSA-N
XLogP-2.36
TPSA145.52 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500255.23
LogP ≤ 5-2.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

Fosdenopterin
CID 135463437
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
2-Amino-4-oxo-6-(1',2',3'-trihydroxypropyl)-diquinoid-7,8-dihydroxypterin
CID 135398711
(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
4(3H)-Pyrimidinone, 6-amino-2-methoxy-3-methyl-5-(beta-L-xylopyranosylamino)-
CID 484373
4(3H)-Pyrimidinone, 6-amino-5-(beta-L-arabinopyranosylamino)-2-methoxy-3-methyl-
CID 484374

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-2-amino-6,7-dihydroxy-3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one?
The IUPAC name of (6S,7R)-2-amino-6,7-dihydroxy-3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one (CID 137315997) is (6S,7R)-2-amino-6,7-dihydroxy-3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one.
What is the SMILES notation for (6S,7R)-2-amino-6,7-dihydroxy-3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one?
The canonical SMILES for (6S,7R)-2-amino-6,7-dihydroxy-3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one is Nc1nc2c(c(=O)[nH]1)NC1C(N2)OC[C@@H](O)[C@H]1O.
What is the InChIKey of (6S,7R)-2-amino-6,7-dihydroxy-3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one?
The InChIKey is JFRJTONPCKLBAT-GZCSYDMCSA-N. The full InChI is InChI=1S/C9H13N5O4/c10-9-13-6-4(7(17)14-9)11-3-5(16)2(15)1-18-8(3)12-6/h2-3,5,8,11,15-16H,1H2,(H4,10,12,13,14,17)/t2-,3?,5-,8?/m1/s1.
What are the key properties of (6S,7R)-2-amino-6,7-dihydroxy-3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one?
(6S,7R)-2-amino-6,7-dihydroxy-3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one has a molecular weight of 255.23 g/mol, XLogP of -2.36, 0 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-2-amino-6,7-dihydroxy-3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one is sourced from PubChem (CID 137315997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).