2-amino-2-azido-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one

C10H14N8O5 — CID 89486880

IUPAC2-amino-2-azido-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one
SMILES[N-]=[N+]=NC1(N)N=C2C(=NCN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1
InChIInChI=1S/C10H14N8O5/c11-10(16-17-12)14-7-4(8(22)15-10)13-2-18(7)9-6(21)5(20)3(1-19)23-9/h3,5-6,9,19-21H,1-2,11H2,(H,15,22)/t3-,5-,6-,9-,10?/m1/s1
InChIKeySHVBZUYUOFERJQ-RVISBKTGSA-N
MW326.27 g/mol
LogP-3.45
Rot. Bonds3

About 2-amino-2-azido-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one

2-amino-2-azido-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one (PubChem CID 89486880) has the molecular formula C10H14N8O5 and a molecular weight of 326.27 g/mol. Its IUPAC name is 2-amino-2-azido-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one.

Molecular Properties

Compound Name2-amino-2-azido-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one
PubChem CID89486880
Molecular FormulaC10H14N8O5
Molecular Weight326.27 g/mol
Exact Mass326.11
IUPAC Name2-amino-2-azido-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one
SMILES[N-]=[N+]=NC1(N)N=C2C(=NCN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1
InChIInChI=1S/C10H14N8O5/c11-10(16-17-12)14-7-4(8(22)15-10)13-2-18(7)9-6(21)5(20)3(1-19)23-9/h3,5-6,9,19-21H,1-2,11H2,(H,15,22)/t3-,5-,6-,9-,10?/m1/s1
InChIKeySHVBZUYUOFERJQ-RVISBKTGSA-N
XLogP-3.45
TPSA201.76 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.27
LogP ≤ 5-3.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1,8-dihydropurin-6-one
CID 66587063
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
3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,4-dihydro-1,3,5-triazin-2-one
CID 59649572
1-[(2S,3S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4,5-trione
CID 98575508
1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]imidazolidin-2-one
CID 46876305
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
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
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-oxoimidazolidine-4-carboxamide
CID 53470397
3-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2,7-dihydro-1H-purin-6-one
CID 21126088
2-[4-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-purin-6-yl]phenyl]acetic acid
CID 151803474

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-azido-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one?
The IUPAC name of 2-amino-2-azido-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one (CID 89486880) is 2-amino-2-azido-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one.
What is the SMILES notation for 2-amino-2-azido-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one?
The canonical SMILES for 2-amino-2-azido-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one is [N-]=[N+]=NC1(N)N=C2C(=NCN2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N1.
What is the InChIKey of 2-amino-2-azido-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one?
The InChIKey is SHVBZUYUOFERJQ-RVISBKTGSA-N. The full InChI is InChI=1S/C10H14N8O5/c11-10(16-17-12)14-7-4(8(22)15-10)13-2-18(7)9-6(21)5(20)3(1-19)23-9/h3,5-6,9,19-21H,1-2,11H2,(H,15,22)/t3-,5-,6-,9-,10?/m1/s1.
What are the key properties of 2-amino-2-azido-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one?
2-amino-2-azido-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one has a molecular weight of 326.27 g/mol, XLogP of -3.45, 3 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-azido-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,8-dihydropurin-6-one is sourced from PubChem (CID 89486880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).