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

C10H15N5O3 — CID 135398748

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IUPAC2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2CCC(CO)CO)c(=O)[nH]1
InChIInChI=1S/C10H15N5O3/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)
InChIKeyJNTOCHDNEULJHD-UHFFFAOYSA-N
MW253.26 g/mol
LogP-1.31
Rot. Bonds5

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

2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1H-purin-6-one (PubChem CID 135398748) has the molecular formula C10H15N5O3 and a molecular weight of 253.26 g/mol. Its IUPAC name is 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1H-purin-6-one
PubChem CID135398748
Molecular FormulaC10H15N5O3
Molecular Weight253.26 g/mol
Exact Mass253.12
IUPAC Name2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1H-purin-6-one
SMILESNc1nc2c(ncn2CCC(CO)CO)c(=O)[nH]1
InChIInChI=1S/C10H15N5O3/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)
InChIKeyJNTOCHDNEULJHD-UHFFFAOYSA-N
XLogP-1.31
TPSA130.05 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 5-1.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

Acyclovir
CID 135398513
Ganciclovir
CID 135398740
Lobucavir
CID 135413519
2-Amino-9-((Z)-(2,2-bis(hydroxymethyl)cyclopropylidene)methyl)-1,9-dihydro-6H-purin-6-one
CID 135409256
9-(3-Hydroxypropoxy)guanine
CID 135409371
Buciclovir
CID 135410214
9-(4-Hydroxybutyl)guanine
CID 135433410
9-[[2-hydroxy-1-(hydroxymethyl)ethoxy]methyl]-1H-purin-6-one
CID 135446902
9-((2,3-Dihydroxy-1-propoxy)methyl)guanine
CID 135446919
N7-((2-Hydroxyethoxy)methyl)guanine
CID 135449026
Penciclovir triphosphate
CID 135434853
Carbovir
CID 135403630

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1H-purin-6-one (CID 135398748) is 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1H-purin-6-one is Nc1nc2c(ncn2CCC(CO)CO)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1H-purin-6-one?
The InChIKey is JNTOCHDNEULJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N5O3/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).
What are the key properties of 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1H-purin-6-one?
2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1H-purin-6-one has a molecular weight of 253.26 g/mol, XLogP of -1.31, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1H-purin-6-one is sourced from PubChem (CID 135398748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).