2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,7-dimethyl-3,8-dihydro-1H-purin-6-one

C12H21N5O5 — CID 66658874

IUPAC2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,7-dimethyl-3,8-dihydro-1H-purin-6-one
SMILESCN1CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2=C1C(=O)NC(C)(N)N2
InChIInChI=1S/C12H21N5O5/c1-12(13)14-9-6(10(21)15-12)16(2)4-17(9)11-8(20)7(19)5(3-18)22-11/h5,7-8,11,14,18-20H,3-4,13H2,1-2H3,(H,15,21)/t5-,7-,8-,11-,12?/m1/s1
InChIKeyJOXWUORDDPAVDK-MDNDXATMSA-N
MW315.33 g/mol
LogP-3.85
Rot. Bonds2

About 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,7-dimethyl-3,8-dihydro-1H-purin-6-one

2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,7-dimethyl-3,8-dihydro-1H-purin-6-one (PubChem CID 66658874) has the molecular formula C12H21N5O5 and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,7-dimethyl-3,8-dihydro-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,7-dimethyl-3,8-dihydro-1H-purin-6-one
PubChem CID66658874
Molecular FormulaC12H21N5O5
Molecular Weight315.33 g/mol
Exact Mass315.15
IUPAC Name2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,7-dimethyl-3,8-dihydro-1H-purin-6-one
SMILESCN1CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2=C1C(=O)NC(C)(N)N2
InChIInChI=1S/C12H21N5O5/c1-12(13)14-9-6(10(21)15-12)16(2)4-17(9)11-8(20)7(19)5(3-18)22-11/h5,7-8,11,14,18-20H,3-4,13H2,1-2H3,(H,15,21)/t5-,7-,8-,11-,12?/m1/s1
InChIKeyJOXWUORDDPAVDK-MDNDXATMSA-N
XLogP-3.85
TPSA143.55 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.33
LogP ≤ 5-3.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-hydroxyimino-5-methyl-1,3,5-triazinan-2-one
CID 154045048
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1,8-dihydropurin-6-one
CID 66587063
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-3,8-dihydropurine-2,6-dione
CID 18371135
1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4,5-trione
CID 98575508
2-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one
CID 135422750
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazolidin-2-one
CID 46876305
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1,8-dihydropurin-6-one
CID 135764626
1-[(4R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
CID 171699340
5-amino-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
CID 72780510
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-1,3-diazinane-2,4-dione
CID 122130033
6-amino-3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one
CID 71300405
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]piperazine-2,5-dione
CID 5273526

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,7-dimethyl-3,8-dihydro-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,7-dimethyl-3,8-dihydro-1H-purin-6-one (CID 66658874) is 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,7-dimethyl-3,8-dihydro-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,7-dimethyl-3,8-dihydro-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,7-dimethyl-3,8-dihydro-1H-purin-6-one is CN1CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C2=C1C(=O)NC(C)(N)N2.
What is the InChIKey of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,7-dimethyl-3,8-dihydro-1H-purin-6-one?
The InChIKey is JOXWUORDDPAVDK-MDNDXATMSA-N. The full InChI is InChI=1S/C12H21N5O5/c1-12(13)14-9-6(10(21)15-12)16(2)4-17(9)11-8(20)7(19)5(3-18)22-11/h5,7-8,11,14,18-20H,3-4,13H2,1-2H3,(H,15,21)/t5-,7-,8-,11-,12?/m1/s1.
What are the key properties of 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,7-dimethyl-3,8-dihydro-1H-purin-6-one?
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,7-dimethyl-3,8-dihydro-1H-purin-6-one has a molecular weight of 315.33 g/mol, XLogP of -3.85, 2 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,7-dimethyl-3,8-dihydro-1H-purin-6-one is sourced from PubChem (CID 66658874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).