3-[(2S,4aR,6R,7R,7aR)-7-ethynyl-7-hydroxy-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-hydroxy-1,2-dihydropyrimidin-6-one

C14H19N2O8P — CID 146604217

IUPAC3-[(2S,4aR,6R,7R,7aR)-7-ethynyl-7-hydroxy-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-hydroxy-1,2-dihydropyrimidin-6-one
SMILESC#C[C@@]1(O)[C@@H]2O[P@](=O)(OC(C)C)OC[C@H]2O[C@H]1N1C=CC(=O)NC1O
InChIInChI=1S/C14H19N2O8P/c1-4-14(19)11-9(7-21-25(20,24-11)23-8(2)3)22-12(14)16-6-5-10(17)15-13(16)18/h1,5-6,8-9,11-13,18-19H,7H2,2-3H3,(H,15,17)/t9-,11-,12-,13?,14-,25+/m1/s1
InChIKeyCJBWFUNBURYFJR-GAWLLMEXSA-N
MW374.29 g/mol
LogP-0.75
Rot. Bonds3

About 3-[(2S,4aR,6R,7R,7aR)-7-ethynyl-7-hydroxy-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-hydroxy-1,2-dihydropyrimidin-6-one

3-[(2S,4aR,6R,7R,7aR)-7-ethynyl-7-hydroxy-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-hydroxy-1,2-dihydropyrimidin-6-one (PubChem CID 146604217) has the molecular formula C14H19N2O8P and a molecular weight of 374.29 g/mol. Its IUPAC name is 3-[(2S,4aR,6R,7R,7aR)-7-ethynyl-7-hydroxy-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-hydroxy-1,2-dihydropyrimidin-6-one.

Molecular Properties

Compound Name3-[(2S,4aR,6R,7R,7aR)-7-ethynyl-7-hydroxy-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-hydroxy-1,2-dihydropyrimidin-6-one
PubChem CID146604217
Molecular FormulaC14H19N2O8P
Molecular Weight374.29 g/mol
Exact Mass374.09
IUPAC Name3-[(2S,4aR,6R,7R,7aR)-7-ethynyl-7-hydroxy-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-hydroxy-1,2-dihydropyrimidin-6-one
SMILESC#C[C@@]1(O)[C@@H]2O[P@](=O)(OC(C)C)OC[C@H]2O[C@H]1N1C=CC(=O)NC1O
InChIInChI=1S/C14H19N2O8P/c1-4-14(19)11-9(7-21-25(20,24-11)23-8(2)3)22-12(14)16-6-5-10(17)15-13(16)18/h1,5-6,8-9,11-13,18-19H,7H2,2-3H3,(H,15,17)/t9-,11-,12-,13?,14-,25+/m1/s1
InChIKeyCJBWFUNBURYFJR-GAWLLMEXSA-N
XLogP-0.75
TPSA126.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.29
LogP ≤ 5-0.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[(2S,4aR,6R,7R,7aR)-7-ethynyl-7-hydroxy-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-hydroxy-1,2-dihydropyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,4aR,6R,7R,7aR)-7-ethynyl-7-hydroxy-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-hydroxy-1,2-dihydropyrimidin-6-one?
The IUPAC name of 3-[(2S,4aR,6R,7R,7aR)-7-ethynyl-7-hydroxy-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-hydroxy-1,2-dihydropyrimidin-6-one (CID 146604217) is 3-[(2S,4aR,6R,7R,7aR)-7-ethynyl-7-hydroxy-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-hydroxy-1,2-dihydropyrimidin-6-one.
What is the SMILES notation for 3-[(2S,4aR,6R,7R,7aR)-7-ethynyl-7-hydroxy-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-hydroxy-1,2-dihydropyrimidin-6-one?
The canonical SMILES for 3-[(2S,4aR,6R,7R,7aR)-7-ethynyl-7-hydroxy-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-hydroxy-1,2-dihydropyrimidin-6-one is C#C[C@@]1(O)[C@@H]2O[P@](=O)(OC(C)C)OC[C@H]2O[C@H]1N1C=CC(=O)NC1O.
What is the InChIKey of 3-[(2S,4aR,6R,7R,7aR)-7-ethynyl-7-hydroxy-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-hydroxy-1,2-dihydropyrimidin-6-one?
The InChIKey is CJBWFUNBURYFJR-GAWLLMEXSA-N. The full InChI is InChI=1S/C14H19N2O8P/c1-4-14(19)11-9(7-21-25(20,24-11)23-8(2)3)22-12(14)16-6-5-10(17)15-13(16)18/h1,5-6,8-9,11-13,18-19H,7H2,2-3H3,(H,15,17)/t9-,11-,12-,13?,14-,25+/m1/s1.
What are the key properties of 3-[(2S,4aR,6R,7R,7aR)-7-ethynyl-7-hydroxy-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-hydroxy-1,2-dihydropyrimidin-6-one?
3-[(2S,4aR,6R,7R,7aR)-7-ethynyl-7-hydroxy-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-hydroxy-1,2-dihydropyrimidin-6-one has a molecular weight of 374.29 g/mol, XLogP of -0.75, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4aR,6R,7R,7aR)-7-ethynyl-7-hydroxy-2-oxo-2-propan-2-yloxy-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-hydroxy-1,2-dihydropyrimidin-6-one is sourced from PubChem (CID 146604217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).