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

C17H21N3O11P2 — CID 155540535

IUPAC[[(2R,3S,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESO=C(Nc1ccn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1)c1ccccc1
InChIInChI=1S/C17H21N3O11P2/c21-13-11(8-30-33(28,29)9-32(25,26)27)31-16(14(13)22)20-7-6-12(19-17(20)24)18-15(23)10-4-2-1-3-5-10/h1-7,11,13-14,16,21-22H,8-9H2,(H,28,29)(H2,25,26,27)(H,18,19,23,24)/t11-,13-,14-,16-/m1/s1
InChIKeyASYUOBCZEDPJCB-XKVFNRALSA-N
MW505.31 g/mol
LogP-0.55
Rot. Bonds8

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

[[(2R,3S,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 155540535) has the molecular formula C17H21N3O11P2 and a molecular weight of 505.31 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(2R,3S,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID155540535
Molecular FormulaC17H21N3O11P2
Molecular Weight505.31 g/mol
Exact Mass505.07
IUPAC Name[[(2R,3S,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
SMILESO=C(Nc1ccn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1)c1ccccc1
InChIInChI=1S/C17H21N3O11P2/c21-13-11(8-30-33(28,29)9-32(25,26)27)31-16(14(13)22)20-7-6-12(19-17(20)24)18-15(23)10-4-2-1-3-5-10/h1-7,11,13-14,16,21-22H,8-9H2,(H,28,29)(H2,25,26,27)(H,18,19,23,24)/t11-,13-,14-,16-/m1/s1
InChIKeyASYUOBCZEDPJCB-XKVFNRALSA-N
XLogP-0.55
TPSA217.74 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.31
LogP ≤ 5-0.55
H-Bond Donors ≤ 56
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-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(2R,3S,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid (CID 155540535) is [[(2R,3S,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(2R,3S,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(2R,3S,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is O=C(Nc1ccn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1)c1ccccc1.
What is the InChIKey of [[(2R,3S,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is ASYUOBCZEDPJCB-XKVFNRALSA-N. The full InChI is InChI=1S/C17H21N3O11P2/c21-13-11(8-30-33(28,29)9-32(25,26)27)31-16(14(13)22)20-7-6-12(19-17(20)24)18-15(23)10-4-2-1-3-5-10/h1-7,11,13-14,16,21-22H,8-9H2,(H,28,29)(H2,25,26,27)(H,18,19,23,24)/t11-,13-,14-,16-/m1/s1.
What are the key properties of [[(2R,3S,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid?
[[(2R,3S,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 505.31 g/mol, XLogP of -0.55, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,4R,5R)-5-(4-benzamido-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 155540535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).