4-azido-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

C9H11N5O5 — CID 22316407

IUPAC4-azido-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILES[N-]=[N+]=Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1
InChIInChI=1S/C9H11N5O5/c10-13-12-5-1-2-14(9(18)11-5)8-7(17)6(16)4(3-15)19-8/h1-2,4,6-8,15-17H,3H2
InChIKeyMVMKDYXVRNUVCJ-UHFFFAOYSA-N
MW269.22 g/mol
LogP-1.20
Rot. Bonds3

About 4-azido-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

4-azido-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 22316407) has the molecular formula C9H11N5O5 and a molecular weight of 269.22 g/mol. Its IUPAC name is 4-azido-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-azido-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
PubChem CID22316407
Molecular FormulaC9H11N5O5
Molecular Weight269.22 g/mol
Exact Mass269.08
IUPAC Name4-azido-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
SMILES[N-]=[N+]=Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1
InChIInChI=1S/C9H11N5O5/c10-13-12-5-1-2-14(9(18)11-5)8-7(17)6(16)4(3-15)19-8/h1-2,4,6-8,15-17H,3H2
InChIKeyMVMKDYXVRNUVCJ-UHFFFAOYSA-N
XLogP-1.20
TPSA153.57 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 5-1.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(ethylideneamino)pyrimidin-2-one
CID 175240826
4-azido-1-[(2R,3R,4S,5S)-3-azido-4-ethyl-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 126578582
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-methylpyrimidin-2-one
CID 129013424
4-(15N)azanyl-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 10586353
4-amino-1-[(2S,3R,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 3013211
4-amino-1-[(4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
CID 71230474
1-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyrimidin-2-one
CID 59035000
4-amino-1-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydrochloride
CID 23615336
sodium;4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;hydride
CID 173204866
[[1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]phosphonic acid
CID 10087535
4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one;piperazine
CID 174523119
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(prop-2-ynylamino)pyrimidin-2-one
CID 158523456

Frequently Asked Questions

What is the IUPAC name of 4-azido-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-azido-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 22316407) is 4-azido-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.
What is the SMILES notation for 4-azido-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-azido-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is [N-]=[N+]=Nc1ccn(C2OC(CO)C(O)C2O)c(=O)n1.
What is the InChIKey of 4-azido-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
The InChIKey is MVMKDYXVRNUVCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O5/c10-13-12-5-1-2-14(9(18)11-5)8-7(17)6(16)4(3-15)19-8/h1-2,4,6-8,15-17H,3H2.
What are the key properties of 4-azido-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?
4-azido-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 269.22 g/mol, XLogP of -1.20, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-1-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 22316407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).