[(2R,3R,4R,5S)-4-[3-(diaminomethylideneamino)propoxy]-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonamidous acid

C13H23N6O7P — CID 71526612

IUPAC[(2R,3R,4R,5S)-4-[3-(diaminomethylideneamino)propoxy]-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonamidous acid
SMILESNC(N)=NCCCO[C@@H]1[C@H](O)[C@@H](COP(N)O)O[C@@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C13H23N6O7P/c14-12(15)17-3-1-5-24-10-9(21)7(6-25-27(16)23)26-11(10)19-4-2-8(20)18-13(19)22/h2,4,7,9-11,21,23H,1,3,5-6,16H2,(H4,14,15,17)(H,18,20,22)/t7-,9-,10-,11+,27?/m1/s1
InChIKeyWPGMBYSFTCGVAN-IPJBBTDQSA-N
MW406.34 g/mol
LogP-2.96
Rot. Bonds9

About [(2R,3R,4R,5S)-4-[3-(diaminomethylideneamino)propoxy]-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonamidous acid

[(2R,3R,4R,5S)-4-[3-(diaminomethylideneamino)propoxy]-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonamidous acid (PubChem CID 71526612) has the molecular formula C13H23N6O7P and a molecular weight of 406.34 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-4-[3-(diaminomethylideneamino)propoxy]-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonamidous acid.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-4-[3-(diaminomethylideneamino)propoxy]-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonamidous acid
PubChem CID71526612
Molecular FormulaC13H23N6O7P
Molecular Weight406.34 g/mol
Exact Mass406.14
IUPAC Name[(2R,3R,4R,5S)-4-[3-(diaminomethylideneamino)propoxy]-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonamidous acid
SMILESNC(N)=NCCCO[C@@H]1[C@H](O)[C@@H](COP(N)O)O[C@@H]1n1ccc(=O)[nH]c1=O
InChIInChI=1S/C13H23N6O7P/c14-12(15)17-3-1-5-24-10-9(21)7(6-25-27(16)23)26-11(10)19-4-2-8(20)18-13(19)22/h2,4,7,9-11,21,23H,1,3,5-6,16H2,(H4,14,15,17)(H,18,20,22)/t7-,9-,10-,11+,27?/m1/s1
InChIKeyWPGMBYSFTCGVAN-IPJBBTDQSA-N
XLogP-2.96
TPSA213.43 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.34
LogP ≤ 5-2.96
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-4-[3-(diaminomethylideneamino)propoxy]-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonamidous acid?
The IUPAC name of [(2R,3R,4R,5S)-4-[3-(diaminomethylideneamino)propoxy]-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonamidous acid (CID 71526612) is [(2R,3R,4R,5S)-4-[3-(diaminomethylideneamino)propoxy]-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonamidous acid.
What is the SMILES notation for [(2R,3R,4R,5S)-4-[3-(diaminomethylideneamino)propoxy]-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonamidous acid?
The canonical SMILES for [(2R,3R,4R,5S)-4-[3-(diaminomethylideneamino)propoxy]-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonamidous acid is NC(N)=NCCCO[C@@H]1[C@H](O)[C@@H](COP(N)O)O[C@@H]1n1ccc(=O)[nH]c1=O.
What is the InChIKey of [(2R,3R,4R,5S)-4-[3-(diaminomethylideneamino)propoxy]-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonamidous acid?
The InChIKey is WPGMBYSFTCGVAN-IPJBBTDQSA-N. The full InChI is InChI=1S/C13H23N6O7P/c14-12(15)17-3-1-5-24-10-9(21)7(6-25-27(16)23)26-11(10)19-4-2-8(20)18-13(19)22/h2,4,7,9-11,21,23H,1,3,5-6,16H2,(H4,14,15,17)(H,18,20,22)/t7-,9-,10-,11+,27?/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-4-[3-(diaminomethylideneamino)propoxy]-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonamidous acid?
[(2R,3R,4R,5S)-4-[3-(diaminomethylideneamino)propoxy]-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonamidous acid has a molecular weight of 406.34 g/mol, XLogP of -2.96, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-4-[3-(diaminomethylideneamino)propoxy]-5-(2,4-dioxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxyphosphonamidous acid is sourced from PubChem (CID 71526612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).