2-amino-6-[(1S,2S)-1,2,3-trihydroxypropyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one

C9H15N5O4 — CID 135874854

IUPAC2-amino-6-[(1S,2S)-1,2,3-trihydroxypropyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one
SMILESNc1nc2c(c(=O)[nH]1)NC([C@H](O)[C@@H](O)CO)CN2
InChIInChI=1S/C9H15N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h3-4,6,12,15-17H,1-2H2,(H4,10,11,13,14,18)/t3?,4-,6-/m0/s1
InChIKeyXHIXPVCTDRNTTC-YQVKZWHSSA-N
MW257.25 g/mol
LogP-2.73
Rot. Bonds3

About 2-amino-6-[(1S,2S)-1,2,3-trihydroxypropyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one

2-amino-6-[(1S,2S)-1,2,3-trihydroxypropyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one (PubChem CID 135874854) has the molecular formula C9H15N5O4 and a molecular weight of 257.25 g/mol. Its IUPAC name is 2-amino-6-[(1S,2S)-1,2,3-trihydroxypropyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one.

Molecular Properties

Compound Name2-amino-6-[(1S,2S)-1,2,3-trihydroxypropyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one
PubChem CID135874854
Molecular FormulaC9H15N5O4
Molecular Weight257.25 g/mol
Exact Mass257.11
IUPAC Name2-amino-6-[(1S,2S)-1,2,3-trihydroxypropyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one
SMILESNc1nc2c(c(=O)[nH]1)NC([C@H](O)[C@@H](O)CO)CN2
InChIInChI=1S/C9H15N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h3-4,6,12,15-17H,1-2H2,(H4,10,11,13,14,18)/t3?,4-,6-/m0/s1
InChIKeyXHIXPVCTDRNTTC-YQVKZWHSSA-N
XLogP-2.73
TPSA156.52 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500257.25
LogP ≤ 5-2.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(1S,2S)-1,2,3-trihydroxypropyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one?
The IUPAC name of 2-amino-6-[(1S,2S)-1,2,3-trihydroxypropyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one (CID 135874854) is 2-amino-6-[(1S,2S)-1,2,3-trihydroxypropyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one.
What is the SMILES notation for 2-amino-6-[(1S,2S)-1,2,3-trihydroxypropyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one?
The canonical SMILES for 2-amino-6-[(1S,2S)-1,2,3-trihydroxypropyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one is Nc1nc2c(c(=O)[nH]1)NC([C@H](O)[C@@H](O)CO)CN2.
What is the InChIKey of 2-amino-6-[(1S,2S)-1,2,3-trihydroxypropyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one?
The InChIKey is XHIXPVCTDRNTTC-YQVKZWHSSA-N. The full InChI is InChI=1S/C9H15N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h3-4,6,12,15-17H,1-2H2,(H4,10,11,13,14,18)/t3?,4-,6-/m0/s1.
What are the key properties of 2-amino-6-[(1S,2S)-1,2,3-trihydroxypropyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one?
2-amino-6-[(1S,2S)-1,2,3-trihydroxypropyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one has a molecular weight of 257.25 g/mol, XLogP of -2.73, 3 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(1S,2S)-1,2,3-trihydroxypropyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one is sourced from PubChem (CID 135874854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).