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

C10H14N4O5 — CID 136720984

IUPAC(5aS,6R,7R,9aR)-6,7-dihydroxy-2-methoxy-3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one
SMILESCOc1nc2c(c(=O)[nH]1)N[C@H]1[C@@H](O)[C@H](O)CO[C@H]1N2
InChIInChI=1S/C10H14N4O5/c1-18-10-13-7-5(8(17)14-10)11-4-6(16)3(15)2-19-9(4)12-7/h3-4,6,9,11,15-16H,2H2,1H3,(H2,12,13,14,17)/t3-,4+,6+,9-/m1/s1
InChIKeyGLOQXAPAGVFCNZ-GJZVLKFRSA-N
MW270.25 g/mol
LogP-1.94
Rot. Bonds1

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

(5aS,6R,7R,9aR)-6,7-dihydroxy-2-methoxy-3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one (PubChem CID 136720984) has the molecular formula C10H14N4O5 and a molecular weight of 270.25 g/mol. Its IUPAC name is (5aS,6R,7R,9aR)-6,7-dihydroxy-2-methoxy-3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one.

Molecular Properties

Compound Name(5aS,6R,7R,9aR)-6,7-dihydroxy-2-methoxy-3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one
PubChem CID136720984
Molecular FormulaC10H14N4O5
Molecular Weight270.25 g/mol
Exact Mass270.10
IUPAC Name(5aS,6R,7R,9aR)-6,7-dihydroxy-2-methoxy-3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one
SMILESCOc1nc2c(c(=O)[nH]1)N[C@H]1[C@@H](O)[C@H](O)CO[C@H]1N2
InChIInChI=1S/C10H14N4O5/c1-18-10-13-7-5(8(17)14-10)11-4-6(16)3(15)2-19-9(4)12-7/h3-4,6,9,11,15-16H,2H2,1H3,(H2,12,13,14,17)/t3-,4+,6+,9-/m1/s1
InChIKeyGLOQXAPAGVFCNZ-GJZVLKFRSA-N
XLogP-1.94
TPSA128.73 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 5-1.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of (5aS,6R,7R,9aR)-6,7-dihydroxy-2-methoxy-3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one?
The IUPAC name of (5aS,6R,7R,9aR)-6,7-dihydroxy-2-methoxy-3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one (CID 136720984) is (5aS,6R,7R,9aR)-6,7-dihydroxy-2-methoxy-3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one.
What is the SMILES notation for (5aS,6R,7R,9aR)-6,7-dihydroxy-2-methoxy-3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one?
The canonical SMILES for (5aS,6R,7R,9aR)-6,7-dihydroxy-2-methoxy-3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one is COc1nc2c(c(=O)[nH]1)N[C@H]1[C@@H](O)[C@H](O)CO[C@H]1N2.
What is the InChIKey of (5aS,6R,7R,9aR)-6,7-dihydroxy-2-methoxy-3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one?
The InChIKey is GLOQXAPAGVFCNZ-GJZVLKFRSA-N. The full InChI is InChI=1S/C10H14N4O5/c1-18-10-13-7-5(8(17)14-10)11-4-6(16)3(15)2-19-9(4)12-7/h3-4,6,9,11,15-16H,2H2,1H3,(H2,12,13,14,17)/t3-,4+,6+,9-/m1/s1.
What are the key properties of (5aS,6R,7R,9aR)-6,7-dihydroxy-2-methoxy-3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one?
(5aS,6R,7R,9aR)-6,7-dihydroxy-2-methoxy-3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one has a molecular weight of 270.25 g/mol, XLogP of -1.94, 1 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS,6R,7R,9aR)-6,7-dihydroxy-2-methoxy-3,5,5a,6,7,8,9a,10-octahydropyrano[3,2-g]pteridin-4-one is sourced from PubChem (CID 136720984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).