[(3aR,4R,6R,6aR)-4-[5-fluoro-2,4-dioxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidin-1-yl]-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-N,N-di(propan-2-yl)phosphonamidous acid

C37H61FN3O7P — CID 118431369

IUPAC[(3aR,4R,6R,6aR)-4-[5-fluoro-2,4-dioxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidin-1-yl]-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-N,N-di(propan-2-yl)phosphonamidous acid
SMILESCCCC1(CCC)O[C@@H]2[C@H](O1)[C@@H](COP(O)N(C(C)C)C(C)C)O[C@H]2n1cc(F)c(=O)n(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)c1=O
InChIInChI=1S/C37H61FN3O7P/c1-11-20-37(21-12-2)47-32-31(24-45-49(44)41(26(5)6)27(7)8)46-35(33(32)48-37)40-23-30(38)34(42)39(36(40)43)22-19-29(10)18-14-17-28(9)16-13-15-25(3)4/h15,17,19,23,26-27,31-33,35,44H,11-14,16,18,20-22,24H2,1-10H3/b28-17+,29-19+/t31-,32-,33-,35-,49?/m1/s1
InChIKeyCSFSTDCTDSQYRC-LCJUGNGWSA-N
MW709.88 g/mol
LogP7.90
Rot. Bonds19

About [(3aR,4R,6R,6aR)-4-[5-fluoro-2,4-dioxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidin-1-yl]-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-N,N-di(propan-2-yl)phosphonamidous acid

[(3aR,4R,6R,6aR)-4-[5-fluoro-2,4-dioxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidin-1-yl]-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-N,N-di(propan-2-yl)phosphonamidous acid (PubChem CID 118431369) has the molecular formula C37H61FN3O7P and a molecular weight of 709.88 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-[5-fluoro-2,4-dioxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidin-1-yl]-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-N,N-di(propan-2-yl)phosphonamidous acid.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR)-4-[5-fluoro-2,4-dioxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidin-1-yl]-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-N,N-di(propan-2-yl)phosphonamidous acid
PubChem CID118431369
Molecular FormulaC37H61FN3O7P
Molecular Weight709.88 g/mol
Exact Mass709.42
IUPAC Name[(3aR,4R,6R,6aR)-4-[5-fluoro-2,4-dioxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidin-1-yl]-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-N,N-di(propan-2-yl)phosphonamidous acid
SMILESCCCC1(CCC)O[C@@H]2[C@H](O1)[C@@H](COP(O)N(C(C)C)C(C)C)O[C@H]2n1cc(F)c(=O)n(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)c1=O
InChIInChI=1S/C37H61FN3O7P/c1-11-20-37(21-12-2)47-32-31(24-45-49(44)41(26(5)6)27(7)8)46-35(33(32)48-37)40-23-30(38)34(42)39(36(40)43)22-19-29(10)18-14-17-28(9)16-13-15-25(3)4/h15,17,19,23,26-27,31-33,35,44H,11-14,16,18,20-22,24H2,1-10H3/b28-17+,29-19+/t31-,32-,33-,35-,49?/m1/s1
InChIKeyCSFSTDCTDSQYRC-LCJUGNGWSA-N
XLogP7.90
TPSA104.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.88
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-[5-fluoro-2,4-dioxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidin-1-yl]-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-N,N-di(propan-2-yl)phosphonamidous acid?
The IUPAC name of [(3aR,4R,6R,6aR)-4-[5-fluoro-2,4-dioxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidin-1-yl]-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-N,N-di(propan-2-yl)phosphonamidous acid (CID 118431369) is [(3aR,4R,6R,6aR)-4-[5-fluoro-2,4-dioxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidin-1-yl]-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-N,N-di(propan-2-yl)phosphonamidous acid.
What is the SMILES notation for [(3aR,4R,6R,6aR)-4-[5-fluoro-2,4-dioxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidin-1-yl]-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-N,N-di(propan-2-yl)phosphonamidous acid?
The canonical SMILES for [(3aR,4R,6R,6aR)-4-[5-fluoro-2,4-dioxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidin-1-yl]-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-N,N-di(propan-2-yl)phosphonamidous acid is CCCC1(CCC)O[C@@H]2[C@H](O1)[C@@H](COP(O)N(C(C)C)C(C)C)O[C@H]2n1cc(F)c(=O)n(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)c1=O.
What is the InChIKey of [(3aR,4R,6R,6aR)-4-[5-fluoro-2,4-dioxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidin-1-yl]-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-N,N-di(propan-2-yl)phosphonamidous acid?
The InChIKey is CSFSTDCTDSQYRC-LCJUGNGWSA-N. The full InChI is InChI=1S/C37H61FN3O7P/c1-11-20-37(21-12-2)47-32-31(24-45-49(44)41(26(5)6)27(7)8)46-35(33(32)48-37)40-23-30(38)34(42)39(36(40)43)22-19-29(10)18-14-17-28(9)16-13-15-25(3)4/h15,17,19,23,26-27,31-33,35,44H,11-14,16,18,20-22,24H2,1-10H3/b28-17+,29-19+/t31-,32-,33-,35-,49?/m1/s1.
What are the key properties of [(3aR,4R,6R,6aR)-4-[5-fluoro-2,4-dioxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidin-1-yl]-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-N,N-di(propan-2-yl)phosphonamidous acid?
[(3aR,4R,6R,6aR)-4-[5-fluoro-2,4-dioxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidin-1-yl]-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-N,N-di(propan-2-yl)phosphonamidous acid has a molecular weight of 709.88 g/mol, XLogP of 7.90, 19 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-4-[5-fluoro-2,4-dioxo-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]pyrimidin-1-yl]-2,2-dipropyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-N,N-di(propan-2-yl)phosphonamidous acid is sourced from PubChem (CID 118431369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).