1-[(2R,4R,5R)-5-[bis(phosphanyl)phosphanyloxymethyl]-4-hydroxyoxolan-2-yl]-5-penta-1,4-diynylpyrimidine-2,4-dione

C14H17N2O5P3 — CID 59267109

IUPAC1-[(2R,4R,5R)-5-[bis(phosphanyl)phosphanyloxymethyl]-4-hydroxyoxolan-2-yl]-5-penta-1,4-diynylpyrimidine-2,4-dione
SMILESC#CCC#Cc1cn([C@H]2C[C@@H](O)[C@@H](COP(P)P)O2)c(=O)[nH]c1=O
InChIInChI=1S/C14H17N2O5P3/c1-2-3-4-5-9-7-16(14(19)15-13(9)18)12-6-10(17)11(21-12)8-20-24(22)23/h1,7,10-12,17H,3,6,8,22-23H2,(H,15,18,19)/t10-,11-,12-/m1/s1
InChIKeyPPXSMCNETZYANM-IJLUTSLNSA-N
MW386.22 g/mol
LogP0.55
Rot. Bonds4

About 1-[(2R,4R,5R)-5-[bis(phosphanyl)phosphanyloxymethyl]-4-hydroxyoxolan-2-yl]-5-penta-1,4-diynylpyrimidine-2,4-dione

1-[(2R,4R,5R)-5-[bis(phosphanyl)phosphanyloxymethyl]-4-hydroxyoxolan-2-yl]-5-penta-1,4-diynylpyrimidine-2,4-dione (PubChem CID 59267109) has the molecular formula C14H17N2O5P3 and a molecular weight of 386.22 g/mol. Its IUPAC name is 1-[(2R,4R,5R)-5-[bis(phosphanyl)phosphanyloxymethyl]-4-hydroxyoxolan-2-yl]-5-penta-1,4-diynylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2R,4R,5R)-5-[bis(phosphanyl)phosphanyloxymethyl]-4-hydroxyoxolan-2-yl]-5-penta-1,4-diynylpyrimidine-2,4-dione
PubChem CID59267109
Molecular FormulaC14H17N2O5P3
Molecular Weight386.22 g/mol
Exact Mass386.04
IUPAC Name1-[(2R,4R,5R)-5-[bis(phosphanyl)phosphanyloxymethyl]-4-hydroxyoxolan-2-yl]-5-penta-1,4-diynylpyrimidine-2,4-dione
SMILESC#CCC#Cc1cn([C@H]2C[C@@H](O)[C@@H](COP(P)P)O2)c(=O)[nH]c1=O
InChIInChI=1S/C14H17N2O5P3/c1-2-3-4-5-9-7-16(14(19)15-13(9)18)12-6-10(17)11(21-12)8-20-24(22)23/h1,7,10-12,17H,3,6,8,22-23H2,(H,15,18,19)/t10-,11-,12-/m1/s1
InChIKeyPPXSMCNETZYANM-IJLUTSLNSA-N
XLogP0.55
TPSA93.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.22
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(2R,4R,5R)-5-ethyl-4-hydroxyoxolan-2-yl]-5-octa-1,7-diynylpyrimidine-2,4-dione
CID 121356688
5-hepta-1,6-diynyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 102403818
[(2S,5S)-5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl cyclopropanecarboxylate
CID 57300257
[[(2R,5R)-5-(5-hexa-1,5-diynyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 88556995
1-[(2S,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(3-sulfanylprop-1-ynyl)pyrimidine-2,4-dione
CID 57258638
[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-octa-1,7-diynyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 101453940
dimethoxyphosphoryl [[(2R,5R)-3-hydroxy-5-[5-(3-hydroxyprop-1-ynyl)-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy-methoxyphosphoryl] methyl phosphate
CID 59414838
5-[3-(dimethylamino)prop-1-ynyl]-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 102123073
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-(2-iodoethynyl)pyrimidine-2,4-dione
CID 11588933
5-(3-aminoprop-1-ynyl)-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;phosphoric acid
CID 173248118
2-amino-7-[(2R,4R,5R)-5-[bis(phosphanyl)phosphanyloxymethyl]-4-hydroxyoxolan-2-yl]-5-penta-1,4-diynyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;bis(2-amino-7-[(2R,4R,5R)-5-ethyl-4-methyloxolan-2-yl]-5-iodo-3H-pyrrolo[2,3-d]pyrimidin-4-one);(2R,3R,5R)-5-(4-amino-5-penta-1,4-diynylpyrrolo[2,3-d]pyrimidin-7-yl)-2-[bis(phosphanyl)phosphanyloxymethyl]oxolan-3-ol
CID 159791045
1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-pent-1-ynylpyrimidine-2,4-dione;phosphoric acid
CID 173312179

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4R,5R)-5-[bis(phosphanyl)phosphanyloxymethyl]-4-hydroxyoxolan-2-yl]-5-penta-1,4-diynylpyrimidine-2,4-dione?
The IUPAC name of 1-[(2R,4R,5R)-5-[bis(phosphanyl)phosphanyloxymethyl]-4-hydroxyoxolan-2-yl]-5-penta-1,4-diynylpyrimidine-2,4-dione (CID 59267109) is 1-[(2R,4R,5R)-5-[bis(phosphanyl)phosphanyloxymethyl]-4-hydroxyoxolan-2-yl]-5-penta-1,4-diynylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2R,4R,5R)-5-[bis(phosphanyl)phosphanyloxymethyl]-4-hydroxyoxolan-2-yl]-5-penta-1,4-diynylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(2R,4R,5R)-5-[bis(phosphanyl)phosphanyloxymethyl]-4-hydroxyoxolan-2-yl]-5-penta-1,4-diynylpyrimidine-2,4-dione is C#CCC#Cc1cn([C@H]2C[C@@H](O)[C@@H](COP(P)P)O2)c(=O)[nH]c1=O.
What is the InChIKey of 1-[(2R,4R,5R)-5-[bis(phosphanyl)phosphanyloxymethyl]-4-hydroxyoxolan-2-yl]-5-penta-1,4-diynylpyrimidine-2,4-dione?
The InChIKey is PPXSMCNETZYANM-IJLUTSLNSA-N. The full InChI is InChI=1S/C14H17N2O5P3/c1-2-3-4-5-9-7-16(14(19)15-13(9)18)12-6-10(17)11(21-12)8-20-24(22)23/h1,7,10-12,17H,3,6,8,22-23H2,(H,15,18,19)/t10-,11-,12-/m1/s1.
What are the key properties of 1-[(2R,4R,5R)-5-[bis(phosphanyl)phosphanyloxymethyl]-4-hydroxyoxolan-2-yl]-5-penta-1,4-diynylpyrimidine-2,4-dione?
1-[(2R,4R,5R)-5-[bis(phosphanyl)phosphanyloxymethyl]-4-hydroxyoxolan-2-yl]-5-penta-1,4-diynylpyrimidine-2,4-dione has a molecular weight of 386.22 g/mol, XLogP of 0.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,4R,5R)-5-[bis(phosphanyl)phosphanyloxymethyl]-4-hydroxyoxolan-2-yl]-5-penta-1,4-diynylpyrimidine-2,4-dione is sourced from PubChem (CID 59267109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).