2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1H-purin-6-one;4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one

C18H26N8O6S — CID 135465373

IUPAC2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1H-purin-6-one;4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1.Nc1nc2c(ncn2CCC(CO)CO)c(=O)[nH]1
InChIInChI=1S/C10H15N5O3.C8H11N3O3S/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17;9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h5-6,16-17H,1-4H2,(H3,11,13,14,18);1-2,6-7,12H,3-4H2,(H2,9,10,13)/t;6-,7+/m.0/s1
InChIKeyARFZZUIKXSNFPM-HLISZSCWSA-N
MW482.52 g/mol
LogP-1.90
Rot. Bonds7

About 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1H-purin-6-one;4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one

2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1H-purin-6-one;4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one (PubChem CID 135465373) has the molecular formula C18H26N8O6S and a molecular weight of 482.52 g/mol. Its IUPAC name is 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1H-purin-6-one;4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one.

Molecular Properties

Compound Name2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1H-purin-6-one;4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
PubChem CID135465373
Molecular FormulaC18H26N8O6S
Molecular Weight482.52 g/mol
Exact Mass482.17
IUPAC Name2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1H-purin-6-one;4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one
SMILESNc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1.Nc1nc2c(ncn2CCC(CO)CO)c(=O)[nH]1
InChIInChI=1S/C10H15N5O3.C8H11N3O3S/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17;9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h5-6,16-17H,1-4H2,(H3,11,13,14,18);1-2,6-7,12H,3-4H2,(H2,9,10,13)/t;6-,7+/m.0/s1
InChIKeyARFZZUIKXSNFPM-HLISZSCWSA-N
XLogP-1.90
TPSA220.42 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500482.52
LogP ≤ 5-1.90
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1H-purin-6-one;4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1H-purin-6-one;4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one?
The IUPAC name of 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1H-purin-6-one;4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one (CID 135465373) is 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1H-purin-6-one;4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one.
What is the SMILES notation for 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1H-purin-6-one;4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one?
The canonical SMILES for 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1H-purin-6-one;4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one is Nc1ccn([C@@H]2CS[C@H](CO)O2)c(=O)n1.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;4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one?
The InChIKey is ARFZZUIKXSNFPM-HLISZSCWSA-N. The full InChI is InChI=1S/C10H15N5O3.C8H11N3O3S/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17;9-5-1-2-11(8(13)10-5)6-4-15-7(3-12)14-6/h5-6,16-17H,1-4H2,(H3,11,13,14,18);1-2,6-7,12H,3-4H2,(H2,9,10,13)/t;6-,7+/m.0/s1.
What are the key properties of 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1H-purin-6-one;4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one?
2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1H-purin-6-one;4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one has a molecular weight of 482.52 g/mol, XLogP of -1.90, 7 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-1H-purin-6-one;4-amino-1-[(2R,5S)-2-(hydroxymethyl)-1,3-oxathiolan-5-yl]pyrimidin-2-one is sourced from PubChem (CID 135465373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).