[[(2R,3S,5R)-5-(3-benzoyl-4-benzoylimino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

C23H24N3O15P3 — CID 155602772

IUPAC[[(2R,3S,5R)-5-(3-benzoyl-4-benzoylimino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESO=C(/N=c1\ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H24N3O15P3/c27-17-13-20(39-18(17)14-38-43(34,35)41-44(36,37)40-42(31,32)33)25-12-11-19(24-21(28)15-7-3-1-4-8-15)26(23(25)30)22(29)16-9-5-2-6-10-16/h1-12,17-18,20,27H,13-14H2,(H,34,35)(H,36,37)(H2,31,32,33)/b24-19+/t17-,18+,20+/m0/s1
InChIKeyVHNBDPAPNBILAN-KSMORTMMSA-N
MW675.37 g/mol
LogP1.07
Rot. Bonds10

About [[(2R,3S,5R)-5-(3-benzoyl-4-benzoylimino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate

[[(2R,3S,5R)-5-(3-benzoyl-4-benzoylimino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 155602772) has the molecular formula C23H24N3O15P3 and a molecular weight of 675.37 g/mol. Its IUPAC name is [[(2R,3S,5R)-5-(3-benzoyl-4-benzoylimino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[(2R,3S,5R)-5-(3-benzoyl-4-benzoylimino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID155602772
Molecular FormulaC23H24N3O15P3
Molecular Weight675.37 g/mol
Exact Mass675.04
IUPAC Name[[(2R,3S,5R)-5-(3-benzoyl-4-benzoylimino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESO=C(/N=c1\ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C23H24N3O15P3/c27-17-13-20(39-18(17)14-38-43(34,35)41-44(36,37)40-42(31,32)33)25-12-11-19(24-21(28)15-7-3-1-4-8-15)26(23(25)30)22(29)16-9-5-2-6-10-16/h1-12,17-18,20,27H,13-14H2,(H,34,35)(H,36,37)(H2,31,32,33)/b24-19+/t17-,18+,20+/m0/s1
InChIKeyVHNBDPAPNBILAN-KSMORTMMSA-N
XLogP1.07
TPSA262.71 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.37
LogP ≤ 51.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Related Compounds

[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-[3-[2-[(methyldisulfanyl)methyl]benzoyl]-2,4-dioxopyrimidin-1-yl]oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 140722272
[[(3R,5R)-5-[4-(diaminomethylideneamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 174005573
[[5-(4-aminooxy-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 170014744
3-benzoyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione
CID 59718464
triazanium;[(2R,3S,5R)-5-(2,4-dioxo(213C,1,3-15N2)pyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methyl phosphono hydrogen phosphate
CID 171382029
[(2R,3S,5R)-3-hydroxy-5-(2-oxo-4-sulfanylidenepyrimidin-1-yl)oxolan-2-yl]methyl phosphono hydrogen phosphate
CID 24875762
[[(2R,3S,5R)-5-(5-fluoroindol-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 72699252
[[(2R,3S,5R)-5-[4-(ethylamino)-2-oxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 102439180
[[(2R,3S,5R)-5-(5-cyano-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 177453742
[[(2R,5R)-5-(3-amino-5-methyl-2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 87534386
[3-hydroxy-5-(5-hydroxy-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 22568782
[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(7-sulfanylidenethieno[2,3-c]pyridin-6-yl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 121403807

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,5R)-5-(3-benzoyl-4-benzoylimino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[(2R,3S,5R)-5-(3-benzoyl-4-benzoylimino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 155602772) is [[(2R,3S,5R)-5-(3-benzoyl-4-benzoylimino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[(2R,3S,5R)-5-(3-benzoyl-4-benzoylimino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[(2R,3S,5R)-5-(3-benzoyl-4-benzoylimino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is O=C(/N=c1\ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)n1C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [[(2R,3S,5R)-5-(3-benzoyl-4-benzoylimino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is VHNBDPAPNBILAN-KSMORTMMSA-N. The full InChI is InChI=1S/C23H24N3O15P3/c27-17-13-20(39-18(17)14-38-43(34,35)41-44(36,37)40-42(31,32)33)25-12-11-19(24-21(28)15-7-3-1-4-8-15)26(23(25)30)22(29)16-9-5-2-6-10-16/h1-12,17-18,20,27H,13-14H2,(H,34,35)(H,36,37)(H2,31,32,33)/b24-19+/t17-,18+,20+/m0/s1.
What are the key properties of [[(2R,3S,5R)-5-(3-benzoyl-4-benzoylimino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[(2R,3S,5R)-5-(3-benzoyl-4-benzoylimino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 675.37 g/mol, XLogP of 1.07, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3S,5R)-5-(3-benzoyl-4-benzoylimino-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 155602772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).