1-[(2R,3R,5R)-3-amino-3-(2-chloroethynyl)-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidine-2,4-dione

C12H14ClN3O5 — CID 167374947

IUPAC1-[(2R,3R,5R)-3-amino-3-(2-chloroethynyl)-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESC[C@@H](O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@](N)(C#CCl)C1O
InChIInChI=1S/C12H14ClN3O5/c1-6(17)8-9(19)12(14,3-4-13)10(21-8)16-5-2-7(18)15-11(16)20/h2,5-6,8-10,17,19H,14H2,1H3,(H,15,18,20)/t6-,8-,9?,10-,12-/m1/s1
InChIKeyLDYUORDHTPDCIV-ZTEIULIGSA-N
MW315.71 g/mol
LogP-1.93
Rot. Bonds2

About 1-[(2R,3R,5R)-3-amino-3-(2-chloroethynyl)-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,5R)-3-amino-3-(2-chloroethynyl)-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 167374947) has the molecular formula C12H14ClN3O5 and a molecular weight of 315.71 g/mol. Its IUPAC name is 1-[(2R,3R,5R)-3-amino-3-(2-chloroethynyl)-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,5R)-3-amino-3-(2-chloroethynyl)-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidine-2,4-dione
PubChem CID167374947
Molecular FormulaC12H14ClN3O5
Molecular Weight315.71 g/mol
Exact Mass315.06
IUPAC Name1-[(2R,3R,5R)-3-amino-3-(2-chloroethynyl)-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidine-2,4-dione
SMILESC[C@@H](O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@](N)(C#CCl)C1O
InChIInChI=1S/C12H14ClN3O5/c1-6(17)8-9(19)12(14,3-4-13)10(21-8)16-5-2-7(18)15-11(16)20/h2,5-6,8-10,17,19H,14H2,1H3,(H,15,18,20)/t6-,8-,9?,10-,12-/m1/s1
InChIKeyLDYUORDHTPDCIV-ZTEIULIGSA-N
XLogP-1.93
TPSA130.57 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.71
LogP ≤ 5-1.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2R,3R,5R)-3-amino-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 167374885
1-[(2R,3R,5R)-3-amino-3-(2-chloroethynyl)-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,3,5-triazine-2,4-dione
CID 167374926
1-[3-amino-3-(2-chloroethynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 145393106
1-[(5S)-5-(dihydroxymethyl)-3-fluoro-4-hydroxy-3-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 163855944
1-[6-(1-hydroxyethyl)-2,2,3a-trimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]pyrimidine-2,4-dione
CID 123334680
1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 59504113
1-[(2R,3R,5R)-3-amino-3-(3-fluoroprop-1-ynyl)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 167374826
[(2R,3R,4R,5R)-4-(2-chloroethynyl)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-[1-(2-methylpropanoyloxy)ethyl]oxolan-3-yl] 2-methylpropanoate
CID 71542316
1-[(2R,3R,4S,5S)-3-hydroxy-5-(1-hydroxyethyl)-4-methyloxolan-2-yl]pyrimidine-2,4-dione
CID 70848340
1-[(2R,4R,5R)-3-amino-3-ethynyl-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 145393121
[(2R,3R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-hydroxy-2-[(1R)-1-hydroxyethyl]oxolan-3-yl] dihydrogen phosphate
CID 155765083
2-[(2R,3R,5R)-3-(2-chloroethynyl)-3-fluoro-4-hydroxy-5-[(1S)-1-hydroxyethyl]oxolan-2-yl]-1,2,4-triazine-3,5-dione
CID 167374890

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,5R)-3-amino-3-(2-chloroethynyl)-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,3R,5R)-3-amino-3-(2-chloroethynyl)-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidine-2,4-dione (CID 167374947) is 1-[(2R,3R,5R)-3-amino-3-(2-chloroethynyl)-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,5R)-3-amino-3-(2-chloroethynyl)-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,3R,5R)-3-amino-3-(2-chloroethynyl)-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidine-2,4-dione is C[C@@H](O)[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@](N)(C#CCl)C1O.
What is the InChIKey of 1-[(2R,3R,5R)-3-amino-3-(2-chloroethynyl)-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidine-2,4-dione?
The InChIKey is LDYUORDHTPDCIV-ZTEIULIGSA-N. The full InChI is InChI=1S/C12H14ClN3O5/c1-6(17)8-9(19)12(14,3-4-13)10(21-8)16-5-2-7(18)15-11(16)20/h2,5-6,8-10,17,19H,14H2,1H3,(H,15,18,20)/t6-,8-,9?,10-,12-/m1/s1.
What are the key properties of 1-[(2R,3R,5R)-3-amino-3-(2-chloroethynyl)-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidine-2,4-dione?
1-[(2R,3R,5R)-3-amino-3-(2-chloroethynyl)-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 315.71 g/mol, XLogP of -1.93, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,5R)-3-amino-3-(2-chloroethynyl)-4-hydroxy-5-[(1R)-1-hydroxyethyl]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 167374947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).