disodium;[(2R,3S,5R)-5-[2,4-dioxo-5-[3-[(2-phenylacetyl)amino]prop-1-ynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphate

C20H20N3Na2O9P — CID 53363826

IUPACdisodium;[(2R,3S,5R)-5-[2,4-dioxo-5-[3-[(2-phenylacetyl)amino]prop-1-ynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphate
SMILESO=C(Cc1ccccc1)NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O.[Na+].[Na+]
InChIInChI=1S/C20H22N3O9P.2Na/c24-15-10-18(32-16(15)12-31-33(28,29)30)23-11-14(19(26)22-20(23)27)7-4-8-21-17(25)9-13-5-2-1-3-6-13;;/h1-3,5-6,11,15-16,18,24H,8-10,12H2,(H,21,25)(H,22,26,27)(H2,28,29,30);;/q;2*+1/p-2/t15-,16+,18+;;/m0../s1
InChIKeyLXBNKDWCMDXVNW-QTIQBVCTSA-L
MW523.35 g/mol
LogP-8.25
Rot. Bonds7

About disodium;[(2R,3S,5R)-5-[2,4-dioxo-5-[3-[(2-phenylacetyl)amino]prop-1-ynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphate

disodium;[(2R,3S,5R)-5-[2,4-dioxo-5-[3-[(2-phenylacetyl)amino]prop-1-ynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphate (PubChem CID 53363826) has the molecular formula C20H20N3Na2O9P and a molecular weight of 523.35 g/mol. Its IUPAC name is disodium;[(2R,3S,5R)-5-[2,4-dioxo-5-[3-[(2-phenylacetyl)amino]prop-1-ynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphate.

Molecular Properties

Compound Namedisodium;[(2R,3S,5R)-5-[2,4-dioxo-5-[3-[(2-phenylacetyl)amino]prop-1-ynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphate
PubChem CID53363826
Molecular FormulaC20H20N3Na2O9P
Molecular Weight523.35 g/mol
Exact Mass523.07
IUPAC Namedisodium;[(2R,3S,5R)-5-[2,4-dioxo-5-[3-[(2-phenylacetyl)amino]prop-1-ynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphate
SMILESO=C(Cc1ccccc1)NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O.[Na+].[Na+]
InChIInChI=1S/C20H22N3O9P.2Na/c24-15-10-18(32-16(15)12-31-33(28,29)30)23-11-14(19(26)22-20(23)27)7-4-8-21-17(25)9-13-5-2-1-3-6-13;;/h1-3,5-6,11,15-16,18,24H,8-10,12H2,(H,21,25)(H,22,26,27)(H2,28,29,30);;/q;2*+1/p-2/t15-,16+,18+;;/m0../s1
InChIKeyLXBNKDWCMDXVNW-QTIQBVCTSA-L
XLogP-8.25
TPSA185.84 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.35
LogP ≤ 5-8.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;[(2R,3S,5R)-5-[2,4-dioxo-5-[3-[(2-phenylacetyl)amino]prop-1-ynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphate?
The IUPAC name of disodium;[(2R,3S,5R)-5-[2,4-dioxo-5-[3-[(2-phenylacetyl)amino]prop-1-ynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphate (CID 53363826) is disodium;[(2R,3S,5R)-5-[2,4-dioxo-5-[3-[(2-phenylacetyl)amino]prop-1-ynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphate.
What is the SMILES notation for disodium;[(2R,3S,5R)-5-[2,4-dioxo-5-[3-[(2-phenylacetyl)amino]prop-1-ynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphate?
The canonical SMILES for disodium;[(2R,3S,5R)-5-[2,4-dioxo-5-[3-[(2-phenylacetyl)amino]prop-1-ynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphate is O=C(Cc1ccccc1)NCC#Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)([O-])[O-])O2)c(=O)[nH]c1=O.[Na+].[Na+].
What is the InChIKey of disodium;[(2R,3S,5R)-5-[2,4-dioxo-5-[3-[(2-phenylacetyl)amino]prop-1-ynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphate?
The InChIKey is LXBNKDWCMDXVNW-QTIQBVCTSA-L. The full InChI is InChI=1S/C20H22N3O9P.2Na/c24-15-10-18(32-16(15)12-31-33(28,29)30)23-11-14(19(26)22-20(23)27)7-4-8-21-17(25)9-13-5-2-1-3-6-13;;/h1-3,5-6,11,15-16,18,24H,8-10,12H2,(H,21,25)(H,22,26,27)(H2,28,29,30);;/q;2*+1/p-2/t15-,16+,18+;;/m0../s1.
What are the key properties of disodium;[(2R,3S,5R)-5-[2,4-dioxo-5-[3-[(2-phenylacetyl)amino]prop-1-ynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphate?
disodium;[(2R,3S,5R)-5-[2,4-dioxo-5-[3-[(2-phenylacetyl)amino]prop-1-ynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphate has a molecular weight of 523.35 g/mol, XLogP of -8.25, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[(2R,3S,5R)-5-[2,4-dioxo-5-[3-[(2-phenylacetyl)amino]prop-1-ynyl]pyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 53363826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).