1-[(4aR,6R,7aS)-2-(cyclohexylmethoxy)-2-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-5-fluoropyrimidine-2,4-dione

C16H23FN2O7P+ — CID 139330564

IUPAC1-[(4aR,6R,7aS)-2-(cyclohexylmethoxy)-2-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-5-fluoropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2C[C@@H]3O[P+](O)(OCC4CCCCC4)OC[C@H]3O2)cc1F
InChIInChI=1S/C16H22FN2O7P/c17-11-7-19(16(21)18-15(11)20)14-6-12-13(25-14)9-24-27(22,26-12)23-8-10-4-2-1-3-5-10/h7,10,12-14,22H,1-6,8-9H2/p+1/t12-,13+,14+,27?/m0/s1
InChIKeyRWCKSGMUDXFUIV-KCSNQXNZSA-O
MW405.34 g/mol
LogP1.65
Rot. Bonds4

About 1-[(4aR,6R,7aS)-2-(cyclohexylmethoxy)-2-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-5-fluoropyrimidine-2,4-dione

1-[(4aR,6R,7aS)-2-(cyclohexylmethoxy)-2-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-5-fluoropyrimidine-2,4-dione (PubChem CID 139330564) has the molecular formula C16H23FN2O7P+ and a molecular weight of 405.34 g/mol. Its IUPAC name is 1-[(4aR,6R,7aS)-2-(cyclohexylmethoxy)-2-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-5-fluoropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(4aR,6R,7aS)-2-(cyclohexylmethoxy)-2-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-5-fluoropyrimidine-2,4-dione
PubChem CID139330564
Molecular FormulaC16H23FN2O7P+
Molecular Weight405.34 g/mol
Exact Mass405.12
IUPAC Name1-[(4aR,6R,7aS)-2-(cyclohexylmethoxy)-2-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-5-fluoropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n([C@H]2C[C@@H]3O[P+](O)(OCC4CCCCC4)OC[C@H]3O2)cc1F
InChIInChI=1S/C16H22FN2O7P/c17-11-7-19(16(21)18-15(11)20)14-6-12-13(25-14)9-24-27(22,26-12)23-8-10-4-2-1-3-5-10/h7,10,12-14,22H,1-6,8-9H2/p+1/t12-,13+,14+,27?/m0/s1
InChIKeyRWCKSGMUDXFUIV-KCSNQXNZSA-O
XLogP1.65
TPSA112.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.34
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[(4aR,6R,7aS)-2-(cyclohexylmethoxy)-2-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-5-fluoropyrimidine-2,4-dione with MolForge

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Related Compounds

1-[(4aR,6R,7aS)-2,2-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-5-fluoropyrimidine-2,4-dione
CID 90663802
1-[(1S,3S,5S)-2,6-dioxabicyclo[3.2.0]heptan-3-yl]-5-fluoropyrimidine-2,4-dione
CID 10799340
5-fluoro-1-[(2R,5R)-4-hydroxy-5-propan-2-yloxolan-2-yl]pyrimidine-2,4-dione
CID 162705739
1-[(2R,5R)-4-deuterio-5-[dideuterio(hydroxy)methyl]-4-hydroxyoxolan-2-yl]-5-fluoropyrimidine-2,4-dione
CID 171391596
(5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolane-2-carboxylic acid
CID 70610848
1-[(4aR,6R,7aS)-2,2-dihydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-5-bromopyrimidine-2,4-dione;azane
CID 90663807
2-bromo-N-[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl]acetamide
CID 131843751
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 59567442
5-fluoro-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 139053601
5-fluoro-1-[4-fluoro-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 14541189
5-fluoro-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 66863184
[[(2R,3S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 122185409

Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,6R,7aS)-2-(cyclohexylmethoxy)-2-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-5-fluoropyrimidine-2,4-dione?
The IUPAC name of 1-[(4aR,6R,7aS)-2-(cyclohexylmethoxy)-2-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-5-fluoropyrimidine-2,4-dione (CID 139330564) is 1-[(4aR,6R,7aS)-2-(cyclohexylmethoxy)-2-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-5-fluoropyrimidine-2,4-dione.
What is the SMILES notation for 1-[(4aR,6R,7aS)-2-(cyclohexylmethoxy)-2-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-5-fluoropyrimidine-2,4-dione?
The canonical SMILES for 1-[(4aR,6R,7aS)-2-(cyclohexylmethoxy)-2-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-5-fluoropyrimidine-2,4-dione is O=c1[nH]c(=O)n([C@H]2C[C@@H]3O[P+](O)(OCC4CCCCC4)OC[C@H]3O2)cc1F.
What is the InChIKey of 1-[(4aR,6R,7aS)-2-(cyclohexylmethoxy)-2-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-5-fluoropyrimidine-2,4-dione?
The InChIKey is RWCKSGMUDXFUIV-KCSNQXNZSA-O. The full InChI is InChI=1S/C16H22FN2O7P/c17-11-7-19(16(21)18-15(11)20)14-6-12-13(25-14)9-24-27(22,26-12)23-8-10-4-2-1-3-5-10/h7,10,12-14,22H,1-6,8-9H2/p+1/t12-,13+,14+,27?/m0/s1.
What are the key properties of 1-[(4aR,6R,7aS)-2-(cyclohexylmethoxy)-2-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-5-fluoropyrimidine-2,4-dione?
1-[(4aR,6R,7aS)-2-(cyclohexylmethoxy)-2-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-5-fluoropyrimidine-2,4-dione has a molecular weight of 405.34 g/mol, XLogP of 1.65, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,6R,7aS)-2-(cyclohexylmethoxy)-2-hydroxy-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-ium-6-yl]-5-fluoropyrimidine-2,4-dione is sourced from PubChem (CID 139330564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).