2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(ethylamino)-1H-purin-6-one

C12H18N6O5 — CID 135481452

IUPAC2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(ethylamino)-1H-purin-6-one
SMILESCCNc1nc2c(=O)[nH]c(N)nc2n1C1OC(CO)C(O)C1O
InChIInChI=1S/C12H18N6O5/c1-2-14-12-15-5-8(16-11(13)17-9(5)22)18(12)10-7(21)6(20)4(3-19)23-10/h4,6-7,10,19-21H,2-3H2,1H3,(H,14,15)(H3,13,16,17,22)
InChIKeyDWCPAYYCDOZDBZ-UHFFFAOYSA-N
MW326.31 g/mol
LogP-2.25
Rot. Bonds4

About 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(ethylamino)-1H-purin-6-one

2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(ethylamino)-1H-purin-6-one (PubChem CID 135481452) has the molecular formula C12H18N6O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(ethylamino)-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(ethylamino)-1H-purin-6-one
PubChem CID135481452
Molecular FormulaC12H18N6O5
Molecular Weight326.31 g/mol
Exact Mass326.13
IUPAC Name2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(ethylamino)-1H-purin-6-one
SMILESCCNc1nc2c(=O)[nH]c(N)nc2n1C1OC(CO)C(O)C1O
InChIInChI=1S/C12H18N6O5/c1-2-14-12-15-5-8(16-11(13)17-9(5)22)18(12)10-7(21)6(20)4(3-19)23-10/h4,6-7,10,19-21H,2-3H2,1H3,(H,14,15)(H3,13,16,17,22)
InChIKeyDWCPAYYCDOZDBZ-UHFFFAOYSA-N
XLogP-2.25
TPSA171.54 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.31
LogP ≤ 5-2.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

2-amino-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-methylsulfonyl-1H-purin-6-one
CID 135976322
2-amino-8-bromo-9-[(2S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;hydrate
CID 136835827
2-amino-8-[amino(methyl)amino]-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137221757
2-amino-8-deuteriooxy-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 137193922
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-propoxy-1H-purin-6-one
CID 135768807
(2R,3R,4R,5R)-2-[6-amino-8-(ethylamino)-2-iodopurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 12042147
[2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]phosphonic acid
CID 175301298
2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-nitro-1H-purin-6-one
CID 137176532
2-amino-8-[(2Z)-2-benzylidenehydrazinyl]-9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136897186
tert-butyl N-[[2-amino-9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-8-yl]methyl]carbamate
CID 170902245
2-amino-8-azido-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135800808
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(2-hydroxyethylsulfanyl)-1H-purin-6-one
CID 137143110

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(ethylamino)-1H-purin-6-one?
The IUPAC name of 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(ethylamino)-1H-purin-6-one (CID 135481452) is 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(ethylamino)-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(ethylamino)-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(ethylamino)-1H-purin-6-one is CCNc1nc2c(=O)[nH]c(N)nc2n1C1OC(CO)C(O)C1O.
What is the InChIKey of 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(ethylamino)-1H-purin-6-one?
The InChIKey is DWCPAYYCDOZDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6O5/c1-2-14-12-15-5-8(16-11(13)17-9(5)22)18(12)10-7(21)6(20)4(3-19)23-10/h4,6-7,10,19-21H,2-3H2,1H3,(H,14,15)(H3,13,16,17,22).
What are the key properties of 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(ethylamino)-1H-purin-6-one?
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(ethylamino)-1H-purin-6-one has a molecular weight of 326.31 g/mol, XLogP of -2.25, 4 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8-(ethylamino)-1H-purin-6-one is sourced from PubChem (CID 135481452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).