(2S,3S,4R,5R)-N-[3-[4-(diethoxyphosphorylmethyl)anilino]-3-oxopropyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide

C23H31N4O10P — CID 24949080

IUPAC(2S,3S,4R,5R)-N-[3-[4-(diethoxyphosphorylmethyl)anilino]-3-oxopropyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCOP(=O)(Cc1ccc(NC(=O)CCNC(=O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1)OCC
InChIInChI=1S/C23H31N4O10P/c1-3-35-38(34,36-4-2)13-14-5-7-15(8-6-14)25-16(28)9-11-24-21(32)20-18(30)19(31)22(37-20)27-12-10-17(29)26-23(27)33/h5-8,10,12,18-20,22,30-31H,3-4,9,11,13H2,1-2H3,(H,24,32)(H,25,28)(H,26,29,33)/t18-,19+,20-,22+/m0/s1
InChIKeyMATMQHRLYZMFNV-CUXKYVRBSA-N
MW554.49 g/mol
LogP0.07
Rot. Bonds12

About (2S,3S,4R,5R)-N-[3-[4-(diethoxyphosphorylmethyl)anilino]-3-oxopropyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide

(2S,3S,4R,5R)-N-[3-[4-(diethoxyphosphorylmethyl)anilino]-3-oxopropyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide (PubChem CID 24949080) has the molecular formula C23H31N4O10P and a molecular weight of 554.49 g/mol. Its IUPAC name is (2S,3S,4R,5R)-N-[3-[4-(diethoxyphosphorylmethyl)anilino]-3-oxopropyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,3S,4R,5R)-N-[3-[4-(diethoxyphosphorylmethyl)anilino]-3-oxopropyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide
PubChem CID24949080
Molecular FormulaC23H31N4O10P
Molecular Weight554.49 g/mol
Exact Mass554.18
IUPAC Name(2S,3S,4R,5R)-N-[3-[4-(diethoxyphosphorylmethyl)anilino]-3-oxopropyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide
SMILESCCOP(=O)(Cc1ccc(NC(=O)CCNC(=O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1)OCC
InChIInChI=1S/C23H31N4O10P/c1-3-35-38(34,36-4-2)13-14-5-7-15(8-6-14)25-16(28)9-11-24-21(32)20-18(30)19(31)22(37-20)27-12-10-17(29)26-23(27)33/h5-8,10,12,18-20,22,30-31H,3-4,9,11,13H2,1-2H3,(H,24,32)(H,25,28)(H,26,29,33)/t18-,19+,20-,22+/m0/s1
InChIKeyMATMQHRLYZMFNV-CUXKYVRBSA-N
XLogP0.07
TPSA198.28 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.49
LogP ≤ 50.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (2S,3S,4R,5R)-N-[3-[4-(diethoxyphosphorylmethyl)anilino]-3-oxopropyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-N-[3-[4-(diethoxyphosphorylmethyl)anilino]-3-oxopropyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide?
The IUPAC name of (2S,3S,4R,5R)-N-[3-[4-(diethoxyphosphorylmethyl)anilino]-3-oxopropyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide (CID 24949080) is (2S,3S,4R,5R)-N-[3-[4-(diethoxyphosphorylmethyl)anilino]-3-oxopropyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide.
What is the SMILES notation for (2S,3S,4R,5R)-N-[3-[4-(diethoxyphosphorylmethyl)anilino]-3-oxopropyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide?
The canonical SMILES for (2S,3S,4R,5R)-N-[3-[4-(diethoxyphosphorylmethyl)anilino]-3-oxopropyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide is CCOP(=O)(Cc1ccc(NC(=O)CCNC(=O)[C@H]2O[C@@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)cc1)OCC.
What is the InChIKey of (2S,3S,4R,5R)-N-[3-[4-(diethoxyphosphorylmethyl)anilino]-3-oxopropyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide?
The InChIKey is MATMQHRLYZMFNV-CUXKYVRBSA-N. The full InChI is InChI=1S/C23H31N4O10P/c1-3-35-38(34,36-4-2)13-14-5-7-15(8-6-14)25-16(28)9-11-24-21(32)20-18(30)19(31)22(37-20)27-12-10-17(29)26-23(27)33/h5-8,10,12,18-20,22,30-31H,3-4,9,11,13H2,1-2H3,(H,24,32)(H,25,28)(H,26,29,33)/t18-,19+,20-,22+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-N-[3-[4-(diethoxyphosphorylmethyl)anilino]-3-oxopropyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide?
(2S,3S,4R,5R)-N-[3-[4-(diethoxyphosphorylmethyl)anilino]-3-oxopropyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide has a molecular weight of 554.49 g/mol, XLogP of 0.07, 12 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-N-[3-[4-(diethoxyphosphorylmethyl)anilino]-3-oxopropyl]-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolane-2-carboxamide is sourced from PubChem (CID 24949080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).