2-amino-6-[(2,5-dihydroxy-2-oxo-1,3,2lambda5-dioxaphosphinan-4-yl)-hydroxymethyl]-4a,5,8,8a-tetrahydro-3H-pteridin-4-one

C10H16N5O7P — CID 1026

IUPAC2-amino-6-[(2,5-dihydroxy-2-oxo-1,3,2lambda5-dioxaphosphinan-4-yl)-hydroxymethyl]-4a,5,8,8a-tetrahydro-3H-pteridin-4-one
SMILESNC1=NC2NC=C(C(O)C3OP(=O)(O)OCC3O)NC2C(=O)N1
InChIInChI=1S/C10H16N5O7P/c11-10-14-8-5(9(18)15-10)13-3(1-12-8)6(17)7-4(16)2-21-23(19,20)22-7/h1,4-8,12-13,16-17H,2H2,(H,19,20)(H3,11,14,15,18)
InChIKeyABETXLPRGREJND-UHFFFAOYSA-N
MW349.24 g/mol
LogP-3.60
Rot. Bonds2

About 2-amino-6-[(2,5-dihydroxy-2-oxo-1,3,2lambda5-dioxaphosphinan-4-yl)-hydroxymethyl]-4a,5,8,8a-tetrahydro-3H-pteridin-4-one

2-amino-6-[(2,5-dihydroxy-2-oxo-1,3,2lambda5-dioxaphosphinan-4-yl)-hydroxymethyl]-4a,5,8,8a-tetrahydro-3H-pteridin-4-one (PubChem CID 1026) has the molecular formula C10H16N5O7P and a molecular weight of 349.24 g/mol. Its IUPAC name is 2-amino-6-[(2,5-dihydroxy-2-oxo-1,3,2lambda5-dioxaphosphinan-4-yl)-hydroxymethyl]-4a,5,8,8a-tetrahydro-3H-pteridin-4-one.

Molecular Properties

Compound Name2-amino-6-[(2,5-dihydroxy-2-oxo-1,3,2lambda5-dioxaphosphinan-4-yl)-hydroxymethyl]-4a,5,8,8a-tetrahydro-3H-pteridin-4-one
PubChem CID1026
Molecular FormulaC10H16N5O7P
Molecular Weight349.24 g/mol
Exact Mass349.08
IUPAC Name2-amino-6-[(2,5-dihydroxy-2-oxo-1,3,2lambda5-dioxaphosphinan-4-yl)-hydroxymethyl]-4a,5,8,8a-tetrahydro-3H-pteridin-4-one
SMILESNC1=NC2NC=C(C(O)C3OP(=O)(O)OCC3O)NC2C(=O)N1
InChIInChI=1S/C10H16N5O7P/c11-10-14-8-5(9(18)15-10)13-3(1-12-8)6(17)7-4(16)2-21-23(19,20)22-7/h1,4-8,12-13,16-17H,2H2,(H,19,20)(H3,11,14,15,18)
InChIKeyABETXLPRGREJND-UHFFFAOYSA-N
XLogP-3.60
TPSA187.76 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.24
LogP ≤ 5-3.60
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(2,5-dihydroxy-2-oxo-1,3,2lambda5-dioxaphosphinan-4-yl)-hydroxymethyl]-4a,5,8,8a-tetrahydro-3H-pteridin-4-one?
The IUPAC name of 2-amino-6-[(2,5-dihydroxy-2-oxo-1,3,2lambda5-dioxaphosphinan-4-yl)-hydroxymethyl]-4a,5,8,8a-tetrahydro-3H-pteridin-4-one (CID 1026) is 2-amino-6-[(2,5-dihydroxy-2-oxo-1,3,2lambda5-dioxaphosphinan-4-yl)-hydroxymethyl]-4a,5,8,8a-tetrahydro-3H-pteridin-4-one.
What is the SMILES notation for 2-amino-6-[(2,5-dihydroxy-2-oxo-1,3,2lambda5-dioxaphosphinan-4-yl)-hydroxymethyl]-4a,5,8,8a-tetrahydro-3H-pteridin-4-one?
The canonical SMILES for 2-amino-6-[(2,5-dihydroxy-2-oxo-1,3,2lambda5-dioxaphosphinan-4-yl)-hydroxymethyl]-4a,5,8,8a-tetrahydro-3H-pteridin-4-one is NC1=NC2NC=C(C(O)C3OP(=O)(O)OCC3O)NC2C(=O)N1.
What is the InChIKey of 2-amino-6-[(2,5-dihydroxy-2-oxo-1,3,2lambda5-dioxaphosphinan-4-yl)-hydroxymethyl]-4a,5,8,8a-tetrahydro-3H-pteridin-4-one?
The InChIKey is ABETXLPRGREJND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N5O7P/c11-10-14-8-5(9(18)15-10)13-3(1-12-8)6(17)7-4(16)2-21-23(19,20)22-7/h1,4-8,12-13,16-17H,2H2,(H,19,20)(H3,11,14,15,18).
What are the key properties of 2-amino-6-[(2,5-dihydroxy-2-oxo-1,3,2lambda5-dioxaphosphinan-4-yl)-hydroxymethyl]-4a,5,8,8a-tetrahydro-3H-pteridin-4-one?
2-amino-6-[(2,5-dihydroxy-2-oxo-1,3,2lambda5-dioxaphosphinan-4-yl)-hydroxymethyl]-4a,5,8,8a-tetrahydro-3H-pteridin-4-one has a molecular weight of 349.24 g/mol, XLogP of -3.60, 2 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(2,5-dihydroxy-2-oxo-1,3,2lambda5-dioxaphosphinan-4-yl)-hydroxymethyl]-4a,5,8,8a-tetrahydro-3H-pteridin-4-one is sourced from PubChem (CID 1026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).