sodium 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]purin-1-id-6-one

C10H14N5NaO3 — CID 76964038

IUPACsodium 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]purin-1-id-6-one
SMILESNc1nc2c(ncn2CCC(CO)CO)c(=O)[n-]1.[Na+]
InChIInChI=1S/C10H15N5O3.Na/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17;/h5-6,16-17H,1-4H2,(H3,11,13,14,18);/q;+1/p-1
InChIKeyNMQFQBOIHUIALG-UHFFFAOYSA-M
MW275.24 g/mol
LogP-4.67
Rot. Bonds5

About sodium 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]purin-1-id-6-one

sodium 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]purin-1-id-6-one (PubChem CID 76964038) has the molecular formula C10H14N5NaO3 and a molecular weight of 275.24 g/mol. Its IUPAC name is sodium 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]purin-1-id-6-one.

Molecular Properties

Compound Namesodium 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]purin-1-id-6-one
PubChem CID76964038
Molecular FormulaC10H14N5NaO3
Molecular Weight275.24 g/mol
Exact Mass275.10
IUPAC Namesodium 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]purin-1-id-6-one
SMILESNc1nc2c(ncn2CCC(CO)CO)c(=O)[n-]1.[Na+]
InChIInChI=1S/C10H15N5O3.Na/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17;/h5-6,16-17H,1-4H2,(H3,11,13,14,18);/q;+1/p-1
InChIKeyNMQFQBOIHUIALG-UHFFFAOYSA-M
XLogP-4.67
TPSA128.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.24
LogP ≤ 5-4.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of sodium 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]purin-1-id-6-one?
The IUPAC name of sodium 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]purin-1-id-6-one (CID 76964038) is sodium 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]purin-1-id-6-one.
What is the SMILES notation for sodium 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]purin-1-id-6-one?
The canonical SMILES for sodium 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]purin-1-id-6-one is Nc1nc2c(ncn2CCC(CO)CO)c(=O)[n-]1.[Na+].
What is the InChIKey of sodium 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]purin-1-id-6-one?
The InChIKey is NMQFQBOIHUIALG-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H15N5O3.Na/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17;/h5-6,16-17H,1-4H2,(H3,11,13,14,18);/q;+1/p-1.
What are the key properties of sodium 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]purin-1-id-6-one?
sodium 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]purin-1-id-6-one has a molecular weight of 275.24 g/mol, XLogP of -4.67, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]purin-1-id-6-one is sourced from PubChem (CID 76964038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).