2-amino-9-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one

C9H11N5O4 — CID 135400895

IUPAC2-amino-9-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@H]2CO[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C9H11N5O4/c10-9-12-7-6(8(16)13-9)11-3-14(7)4-2-17-5(1-15)18-4/h3-5,15H,1-2H2,(H3,10,12,13,16)/t4-,5-/m1/s1
InChIKeyDXNPMWVLIOKPNO-RFZPGFLSSA-N
MW253.22 g/mol
LogP-1.43
Rot. Bonds2

About 2-amino-9-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one

2-amino-9-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one (PubChem CID 135400895) has the molecular formula C9H11N5O4 and a molecular weight of 253.22 g/mol. Its IUPAC name is 2-amino-9-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one
PubChem CID135400895
Molecular FormulaC9H11N5O4
Molecular Weight253.22 g/mol
Exact Mass253.08
IUPAC Name2-amino-9-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@H]2CO[C@@H](CO)O2)c(=O)[nH]1
InChIInChI=1S/C9H11N5O4/c10-9-12-7-6(8(16)13-9)11-3-14(7)4-2-17-5(1-15)18-4/h3-5,15H,1-2H2,(H3,10,12,13,16)/t4-,5-/m1/s1
InChIKeyDXNPMWVLIOKPNO-RFZPGFLSSA-N
XLogP-1.43
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 5-1.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one (CID 135400895) is 2-amino-9-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@H]2CO[C@@H](CO)O2)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one?
The InChIKey is DXNPMWVLIOKPNO-RFZPGFLSSA-N. The full InChI is InChI=1S/C9H11N5O4/c10-9-12-7-6(8(16)13-9)11-3-14(7)4-2-17-5(1-15)18-4/h3-5,15H,1-2H2,(H3,10,12,13,16)/t4-,5-/m1/s1.
What are the key properties of 2-amino-9-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one?
2-amino-9-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one has a molecular weight of 253.22 g/mol, XLogP of -1.43, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,4R)-2-(hydroxymethyl)-1,3-dioxolan-4-yl]-1H-purin-6-one is sourced from PubChem (CID 135400895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).