1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-6-propylpyrimidine-2,4-dione

C12H17N5O4 — CID 15217052

IUPAC1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-6-propylpyrimidine-2,4-dione
SMILESCCCc1cc(=O)[nH]c(=O)n1[C@H]1C[C@H](N=[N+]=[N-])[C@@H](CO)O1
InChIInChI=1S/C12H17N5O4/c1-2-3-7-4-10(19)14-12(20)17(7)11-5-8(15-16-13)9(6-18)21-11/h4,8-9,11,18H,2-3,5-6H2,1H3,(H,14,19,20)/t8-,9+,11+/m0/s1
InChIKeyDKGRJHQCSOFPKD-IQJOONFLSA-N
MW295.30 g/mol
LogP0.45
Rot. Bonds5

About 1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-6-propylpyrimidine-2,4-dione

1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-6-propylpyrimidine-2,4-dione (PubChem CID 15217052) has the molecular formula C12H17N5O4 and a molecular weight of 295.30 g/mol. Its IUPAC name is 1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-6-propylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-6-propylpyrimidine-2,4-dione
PubChem CID15217052
Molecular FormulaC12H17N5O4
Molecular Weight295.30 g/mol
Exact Mass295.13
IUPAC Name1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-6-propylpyrimidine-2,4-dione
SMILESCCCc1cc(=O)[nH]c(=O)n1[C@H]1C[C@H](N=[N+]=[N-])[C@@H](CO)O1
InChIInChI=1S/C12H17N5O4/c1-2-3-7-4-10(19)14-12(20)17(7)11-5-8(15-16-13)9(6-18)21-11/h4,8-9,11,18H,2-3,5-6H2,1H3,(H,14,19,20)/t8-,9+,11+/m0/s1
InChIKeyDKGRJHQCSOFPKD-IQJOONFLSA-N
XLogP0.45
TPSA133.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.30
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-hexylpyrimidine-2,4-dione
CID 169493538
1-[(2S,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-hexylpyrimidine-2,4-dione
CID 11724619
1-[(2R,5R)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 6334745
1-[4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-iodopyrimidine-2,4-dione
CID 14351976
1-[(2R,4R,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-(trideuteriomethyl)pyrimidine-2,4-dione
CID 46780519
5-azido-1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 10424498
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;2,4,6,8,9,10-hexaoxa-1,3,5,7-tetrarsatricyclo[3.3.1.13,7]decane
CID 53239239
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-(di(18F)fluoromethyl)pyrimidine-2,4-dione
CID 11998506
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-(dodecoxymethyl)pyrimidine-2,4-dione
CID 71771009
1-[4-azido-5-(isocyanomethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 71340951
1-[(2S,4R,5R)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-4-(hydroxyamino)pyridin-2-one
CID 140535435
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methylamino)pyrimidine-2,4-dione
CID 71371968

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-6-propylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-6-propylpyrimidine-2,4-dione (CID 15217052) is 1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-6-propylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-6-propylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-6-propylpyrimidine-2,4-dione is CCCc1cc(=O)[nH]c(=O)n1[C@H]1C[C@H](N=[N+]=[N-])[C@@H](CO)O1.
What is the InChIKey of 1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-6-propylpyrimidine-2,4-dione?
The InChIKey is DKGRJHQCSOFPKD-IQJOONFLSA-N. The full InChI is InChI=1S/C12H17N5O4/c1-2-3-7-4-10(19)14-12(20)17(7)11-5-8(15-16-13)9(6-18)21-11/h4,8-9,11,18H,2-3,5-6H2,1H3,(H,14,19,20)/t8-,9+,11+/m0/s1.
What are the key properties of 1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-6-propylpyrimidine-2,4-dione?
1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-6-propylpyrimidine-2,4-dione has a molecular weight of 295.30 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-6-propylpyrimidine-2,4-dione is sourced from PubChem (CID 15217052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).