[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-ethyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydropyran-6-yl]-ethoxyphosphinic acid

C15H29N4O8P — CID 118402564

IUPAC[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-ethyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydropyran-6-yl]-ethoxyphosphinic acid
SMILESCCOP(=O)(O)C1=C[C@H](N=C(N)N)[C@@H](NC(C)=O)[C@](CC)([C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C15H29N4O8P/c1-4-15(13(23)10(22)7-20)12(18-8(3)21)9(19-14(16)17)6-11(27-15)28(24,25)26-5-2/h6,9-10,12-13,20,22-23H,4-5,7H2,1-3H3,(H,18,21)(H,24,25)(H4,16,17,19)/t9-,10+,12+,13+,15+/m0/s1
InChIKeyMSMZKPKZPCGNJB-KHBBOIOASA-N
MW424.39 g/mol
LogP-1.91
Rot. Bonds9

About [(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-ethyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydropyran-6-yl]-ethoxyphosphinic acid

[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-ethyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydropyran-6-yl]-ethoxyphosphinic acid (PubChem CID 118402564) has the molecular formula C15H29N4O8P and a molecular weight of 424.39 g/mol. Its IUPAC name is [(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-ethyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydropyran-6-yl]-ethoxyphosphinic acid.

Molecular Properties

Compound Name[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-ethyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydropyran-6-yl]-ethoxyphosphinic acid
PubChem CID118402564
Molecular FormulaC15H29N4O8P
Molecular Weight424.39 g/mol
Exact Mass424.17
IUPAC Name[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-ethyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydropyran-6-yl]-ethoxyphosphinic acid
SMILESCCOP(=O)(O)C1=C[C@H](N=C(N)N)[C@@H](NC(C)=O)[C@](CC)([C@H](O)[C@H](O)CO)O1
InChIInChI=1S/C15H29N4O8P/c1-4-15(13(23)10(22)7-20)12(18-8(3)21)9(19-14(16)17)6-11(27-15)28(24,25)26-5-2/h6,9-10,12-13,20,22-23H,4-5,7H2,1-3H3,(H,18,21)(H,24,25)(H4,16,17,19)/t9-,10+,12+,13+,15+/m0/s1
InChIKeyMSMZKPKZPCGNJB-KHBBOIOASA-N
XLogP-1.91
TPSA209.95 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.39
LogP ≤ 5-1.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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,4S)-3-acetamido-4-(diaminomethylideneamino)-2-ethyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydropyran-6-yl]-ethoxyphosphinic acid?
The IUPAC name of [(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-ethyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydropyran-6-yl]-ethoxyphosphinic acid (CID 118402564) is [(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-ethyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydropyran-6-yl]-ethoxyphosphinic acid.
What is the SMILES notation for [(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-ethyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydropyran-6-yl]-ethoxyphosphinic acid?
The canonical SMILES for [(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-ethyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydropyran-6-yl]-ethoxyphosphinic acid is CCOP(=O)(O)C1=C[C@H](N=C(N)N)[C@@H](NC(C)=O)[C@](CC)([C@H](O)[C@H](O)CO)O1.
What is the InChIKey of [(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-ethyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydropyran-6-yl]-ethoxyphosphinic acid?
The InChIKey is MSMZKPKZPCGNJB-KHBBOIOASA-N. The full InChI is InChI=1S/C15H29N4O8P/c1-4-15(13(23)10(22)7-20)12(18-8(3)21)9(19-14(16)17)6-11(27-15)28(24,25)26-5-2/h6,9-10,12-13,20,22-23H,4-5,7H2,1-3H3,(H,18,21)(H,24,25)(H4,16,17,19)/t9-,10+,12+,13+,15+/m0/s1.
What are the key properties of [(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-ethyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydropyran-6-yl]-ethoxyphosphinic acid?
[(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-ethyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydropyran-6-yl]-ethoxyphosphinic acid has a molecular weight of 424.39 g/mol, XLogP of -1.91, 9 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S)-3-acetamido-4-(diaminomethylideneamino)-2-ethyl-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydropyran-6-yl]-ethoxyphosphinic acid is sourced from PubChem (CID 118402564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).