1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-methyl-1,3,5-triazin-5-ium-2,4-dione

C13H23N3O5P+ — CID 160875388

IUPAC1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-methyl-1,3,5-triazin-5-ium-2,4-dione
SMILESC=P(C)(C)CC[C@H]1O[C@@H](n2c[n+](C)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H22N3O5P/c1-15-7-16(13(20)14-12(15)19)11-10(18)9(17)8(21-11)5-6-22(2,3)4/h7-11,17-18H,2,5-6H2,1,3-4H3/p+1/t8-,9-,10-,11-/m1/s1
InChIKeyQKNFYIRZOXZBHP-GWOFURMSSA-O
MW332.32 g/mol
LogP-1.92
Rot. Bonds4

About 1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-methyl-1,3,5-triazin-5-ium-2,4-dione

1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-methyl-1,3,5-triazin-5-ium-2,4-dione (PubChem CID 160875388) has the molecular formula C13H23N3O5P+ and a molecular weight of 332.32 g/mol. Its IUPAC name is 1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-methyl-1,3,5-triazin-5-ium-2,4-dione.

Molecular Properties

Compound Name1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-methyl-1,3,5-triazin-5-ium-2,4-dione
PubChem CID160875388
Molecular FormulaC13H23N3O5P+
Molecular Weight332.32 g/mol
Exact Mass332.14
IUPAC Name1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-methyl-1,3,5-triazin-5-ium-2,4-dione
SMILESC=P(C)(C)CC[C@H]1O[C@@H](n2c[n+](C)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O
InChIInChI=1S/C13H22N3O5P/c1-15-7-16(13(20)14-12(15)19)11-10(18)9(17)8(21-11)5-6-22(2,3)4/h7-11,17-18H,2,5-6H2,1,3-4H3/p+1/t8-,9-,10-,11-/m1/s1
InChIKeyQKNFYIRZOXZBHP-GWOFURMSSA-O
XLogP-1.92
TPSA108.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 5-1.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-prop-2-enylpyrimidine-2,4-dione
CID 118682055
N-[[1-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2,4-dioxopyrimidin-5-yl]methyl]acetamide
CID 118682014
1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-methyl-2-sulfanylidenepyrimidin-4-one
CID 90180791
1-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-(propylaminomethyl)pyrimidine-2,4-dione
CID 122592751
2-(dimethylamino)-9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136504383
2-(dimethylamino)-9-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 137213288
N-[[1-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-4-oxo-2-sulfanylidenepyrimidin-5-yl]methyl]acetamide
CID 122592739
9-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2,8-dimethyl-1H-purin-6-one
CID 137213287
9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methyl-3H-purine-6-thione
CID 159188436
9-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methyl-3H-purine-6-thione
CID 90276030
9-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methyl-8-propyl-1H-purin-6-one
CID 137213293
2-amino-7-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-pyrrolo[2,3-d]pyrimidine-4-thione
CID 158597722

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-methyl-1,3,5-triazin-5-ium-2,4-dione?
The IUPAC name of 1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-methyl-1,3,5-triazin-5-ium-2,4-dione (CID 160875388) is 1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-methyl-1,3,5-triazin-5-ium-2,4-dione.
What is the SMILES notation for 1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-methyl-1,3,5-triazin-5-ium-2,4-dione?
The canonical SMILES for 1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-methyl-1,3,5-triazin-5-ium-2,4-dione is C=P(C)(C)CC[C@H]1O[C@@H](n2c[n+](C)c(=O)[nH]c2=O)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-methyl-1,3,5-triazin-5-ium-2,4-dione?
The InChIKey is QKNFYIRZOXZBHP-GWOFURMSSA-O. The full InChI is InChI=1S/C13H22N3O5P/c1-15-7-16(13(20)14-12(15)19)11-10(18)9(17)8(21-11)5-6-22(2,3)4/h7-11,17-18H,2,5-6H2,1,3-4H3/p+1/t8-,9-,10-,11-/m1/s1.
What are the key properties of 1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-methyl-1,3,5-triazin-5-ium-2,4-dione?
1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-methyl-1,3,5-triazin-5-ium-2,4-dione has a molecular weight of 332.32 g/mol, XLogP of -1.92, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-5-methyl-1,3,5-triazin-5-ium-2,4-dione is sourced from PubChem (CID 160875388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).