[[(2R,3S,4R,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

C17H22N2O11P2 — CID 155568906

IUPAC[[(2R,3S,4R,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESO=c1ccn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1Cc1ccccc1
InChIInChI=1S/C17H22N2O11P2/c20-13-6-7-18(17(23)19(13)8-11-4-2-1-3-5-11)16-15(22)14(21)12(30-16)9-29-32(27,28)10-31(24,25)26/h1-7,12,14-16,21-22H,8-10H2,(H,27,28)(H2,24,25,26)/t12-,14-,15-,16-/m1/s1
InChIKeyQETXFSRFIKPTQR-DTZQCDIJSA-N
MW492.31 g/mol
LogP-0.99
Rot. Bonds8

About [[(2R,3S,4R,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3S,4R,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 155568906) has the molecular formula C17H22N2O11P2 and a molecular weight of 492.31 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID155568906
Molecular FormulaC17H22N2O11P2
Molecular Weight492.31 g/mol
Exact Mass492.07
IUPAC Name[[(2R,3S,4R,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESO=c1ccn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1Cc1ccccc1
InChIInChI=1S/C17H22N2O11P2/c20-13-6-7-18(17(23)19(13)8-11-4-2-1-3-5-11)16-15(22)14(21)12(30-16)9-29-32(27,28)10-31(24,25)26/h1-7,12,14-16,21-22H,8-10H2,(H,27,28)(H2,24,25,26)/t12-,14-,15-,16-/m1/s1
InChIKeyQETXFSRFIKPTQR-DTZQCDIJSA-N
XLogP-0.99
TPSA197.75 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.31
LogP ≤ 5-0.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(2R,3S,4R,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 155568906) is [[(2R,3S,4R,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(2R,3S,4R,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is O=c1ccn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1Cc1ccccc1.
What is the InChIKey of [[(2R,3S,4R,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is QETXFSRFIKPTQR-DTZQCDIJSA-N. The full InChI is InChI=1S/C17H22N2O11P2/c20-13-6-7-18(17(23)19(13)8-11-4-2-1-3-5-11)16-15(22)14(21)12(30-16)9-29-32(27,28)10-31(24,25)26/h1-7,12,14-16,21-22H,8-10H2,(H,27,28)(H2,24,25,26)/t12-,14-,15-,16-/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
[[(2R,3S,4R,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 492.31 g/mol, XLogP of -0.99, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-(3-benzyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 155568906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).