2-amino-1,7-dihydropurin-6-one;(2S)-3,4-bis(hydroxymethyl)-1-methylcyclobutane-1,2-diol

C12H19N5O5 — CID 142098441

IUPAC2-amino-1,7-dihydropurin-6-one;(2S)-3,4-bis(hydroxymethyl)-1-methylcyclobutane-1,2-diol
SMILESCC1(O)C(CO)C(CO)[C@@H]1O.Nc1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C7H14O4.C5H5N5O/c1-7(11)5(3-9)4(2-8)6(7)10;6-5-9-3-2(4(11)10-5)7-1-8-3/h4-6,8-11H,2-3H2,1H3;1H,(H4,6,7,8,9,10,11)/t4?,5?,6-,7?;/m0./s1
InChIKeyXITRBAYUVAZWEE-FUXKEUKDSA-N
MW313.31 g/mol
LogP-2.44
Rot. Bonds2

About 2-amino-1,7-dihydropurin-6-one;(2S)-3,4-bis(hydroxymethyl)-1-methylcyclobutane-1,2-diol

2-amino-1,7-dihydropurin-6-one;(2S)-3,4-bis(hydroxymethyl)-1-methylcyclobutane-1,2-diol (PubChem CID 142098441) has the molecular formula C12H19N5O5 and a molecular weight of 313.31 g/mol. Its IUPAC name is 2-amino-1,7-dihydropurin-6-one;(2S)-3,4-bis(hydroxymethyl)-1-methylcyclobutane-1,2-diol.

Molecular Properties

Compound Name2-amino-1,7-dihydropurin-6-one;(2S)-3,4-bis(hydroxymethyl)-1-methylcyclobutane-1,2-diol
PubChem CID142098441
Molecular FormulaC12H19N5O5
Molecular Weight313.31 g/mol
Exact Mass313.14
IUPAC Name2-amino-1,7-dihydropurin-6-one;(2S)-3,4-bis(hydroxymethyl)-1-methylcyclobutane-1,2-diol
SMILESCC1(O)C(CO)C(CO)[C@@H]1O.Nc1nc2nc[nH]c2c(=O)[nH]1
InChIInChI=1S/C7H14O4.C5H5N5O/c1-7(11)5(3-9)4(2-8)6(7)10;6-5-9-3-2(4(11)10-5)7-1-8-3/h4-6,8-11H,2-3H2,1H3;1H,(H4,6,7,8,9,10,11)/t4?,5?,6-,7?;/m0./s1
InChIKeyXITRBAYUVAZWEE-FUXKEUKDSA-N
XLogP-2.44
TPSA181.37 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.31
LogP ≤ 5-2.44
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Related Compounds

2-amino-1,7-dihydropurin-6-one;(1R)-3-(hydroxymethyl)bicyclo[2.1.0]pentane-1,2,5-triol
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CID 140978979
2-amino-1,7-dihydropurin-6-one;methoxymethane
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magnesium;2-amino-1,7-dihydropurin-6-one;dichloride
CID 174866452
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CID 139263394
bis(2-amino-1,7-dihydropurin-6-one);trihydrate;dihydroiodide
CID 135724792
2-amino-1,7-dihydropurin-6-one;2-sulfanylacetic acid
CID 157072098
2-amino-1,7-dihydropurin-6-one;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 159387270
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CID 136626730
2-amino-1,7-dihydropurin-6-one;2-amino-7-ethyl-1H-purin-6-one
CID 160674517
2-amino-1,7-dihydropurin-6-one;phosphoric acid;7H-purin-6-amine
CID 172703090
2-amino-1,7-dihydropurin-6-one;5-methyl-1H-pyrimidine-2,4-dione;phosphoric acid
CID 159240828

Frequently Asked Questions

What is the IUPAC name of 2-amino-1,7-dihydropurin-6-one;(2S)-3,4-bis(hydroxymethyl)-1-methylcyclobutane-1,2-diol?
The IUPAC name of 2-amino-1,7-dihydropurin-6-one;(2S)-3,4-bis(hydroxymethyl)-1-methylcyclobutane-1,2-diol (CID 142098441) is 2-amino-1,7-dihydropurin-6-one;(2S)-3,4-bis(hydroxymethyl)-1-methylcyclobutane-1,2-diol.
What is the SMILES notation for 2-amino-1,7-dihydropurin-6-one;(2S)-3,4-bis(hydroxymethyl)-1-methylcyclobutane-1,2-diol?
The canonical SMILES for 2-amino-1,7-dihydropurin-6-one;(2S)-3,4-bis(hydroxymethyl)-1-methylcyclobutane-1,2-diol is CC1(O)C(CO)C(CO)[C@@H]1O.Nc1nc2nc[nH]c2c(=O)[nH]1.
What is the InChIKey of 2-amino-1,7-dihydropurin-6-one;(2S)-3,4-bis(hydroxymethyl)-1-methylcyclobutane-1,2-diol?
The InChIKey is XITRBAYUVAZWEE-FUXKEUKDSA-N. The full InChI is InChI=1S/C7H14O4.C5H5N5O/c1-7(11)5(3-9)4(2-8)6(7)10;6-5-9-3-2(4(11)10-5)7-1-8-3/h4-6,8-11H,2-3H2,1H3;1H,(H4,6,7,8,9,10,11)/t4?,5?,6-,7?;/m0./s1.
What are the key properties of 2-amino-1,7-dihydropurin-6-one;(2S)-3,4-bis(hydroxymethyl)-1-methylcyclobutane-1,2-diol?
2-amino-1,7-dihydropurin-6-one;(2S)-3,4-bis(hydroxymethyl)-1-methylcyclobutane-1,2-diol has a molecular weight of 313.31 g/mol, XLogP of -2.44, 2 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1,7-dihydropurin-6-one;(2S)-3,4-bis(hydroxymethyl)-1-methylcyclobutane-1,2-diol is sourced from PubChem (CID 142098441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).