3-[[6-[5-(3-phosphonooxypropylcarbamoylamino)-2-pyridinyl]-3-pyridinyl]carbamoylamino]propyl dihydrogen phosphate

C18H26N6O10P2 — CID 100976221

IUPAC3-[[6-[5-(3-phosphonooxypropylcarbamoylamino)-2-pyridinyl]-3-pyridinyl]carbamoylamino]propyl dihydrogen phosphate
SMILESO=C(NCCCOP(=O)(O)O)Nc1ccc(-c2ccc(NC(=O)NCCCOP(=O)(O)O)cn2)nc1
InChIInChI=1S/C18H26N6O10P2/c25-17(19-7-1-9-33-35(27,28)29)23-13-3-5-15(21-11-13)16-6-4-14(12-22-16)24-18(26)20-8-2-10-34-36(30,31)32/h3-6,11-12H,1-2,7-10H2,(H2,19,23,25)(H2,20,24,26)(H2,27,28,29)(H2,30,31,32)
InChIKeyHLIOOAZLAHHEKP-UHFFFAOYSA-N
MW548.39 g/mol
LogP1.39
Rot. Bonds13

About 3-[[6-[5-(3-phosphonooxypropylcarbamoylamino)-2-pyridinyl]-3-pyridinyl]carbamoylamino]propyl dihydrogen phosphate

3-[[6-[5-(3-phosphonooxypropylcarbamoylamino)-2-pyridinyl]-3-pyridinyl]carbamoylamino]propyl dihydrogen phosphate (PubChem CID 100976221) has the molecular formula C18H26N6O10P2 and a molecular weight of 548.39 g/mol. Its IUPAC name is 3-[[6-[5-(3-phosphonooxypropylcarbamoylamino)-2-pyridinyl]-3-pyridinyl]carbamoylamino]propyl dihydrogen phosphate.

Molecular Properties

Compound Name3-[[6-[5-(3-phosphonooxypropylcarbamoylamino)-2-pyridinyl]-3-pyridinyl]carbamoylamino]propyl dihydrogen phosphate
PubChem CID100976221
Molecular FormulaC18H26N6O10P2
Molecular Weight548.39 g/mol
Exact Mass548.12
IUPAC Name3-[[6-[5-(3-phosphonooxypropylcarbamoylamino)-2-pyridinyl]-3-pyridinyl]carbamoylamino]propyl dihydrogen phosphate
SMILESO=C(NCCCOP(=O)(O)O)Nc1ccc(-c2ccc(NC(=O)NCCCOP(=O)(O)O)cn2)nc1
InChIInChI=1S/C18H26N6O10P2/c25-17(19-7-1-9-33-35(27,28)29)23-13-3-5-15(21-11-13)16-6-4-14(12-22-16)24-18(26)20-8-2-10-34-36(30,31)32/h3-6,11-12H,1-2,7-10H2,(H2,19,23,25)(H2,20,24,26)(H2,27,28,29)(H2,30,31,32)
InChIKeyHLIOOAZLAHHEKP-UHFFFAOYSA-N
XLogP1.39
TPSA241.56 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.39
LogP ≤ 51.39
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[[6-[5-(3-phosphonooxypropylcarbamoylamino)-2-pyridinyl]-3-pyridinyl]carbamoylamino]propyl dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(benzylcarbamoylamino)propyl dihydrogen phosphate
CID 153200062
1-(3-methoxypropyl)-3-(4-methylsulfonylphenyl)urea
CID 47197998
2-[5-(2-carbamoyloxyethylcarbamoylamino)-2-pyridinyl]acetic acid
CID 107340802
1-(4-dibutoxyphosphorylphenyl)-3-docosylurea
CID 18968654
1-(2-hydroxyethyl)-3-(6-methoxy-3-pyridinyl)urea
CID 47237458
2-[3-(3-methoxypropylcarbamoylamino)phenoxy]acetic acid
CID 61196148
1-(3,4-dichlorophenyl)-3-(3-propan-2-yloxypropyl)urea
CID 5202458
1-(2-chloro-4-pyridinyl)-3-(3-methoxypropyl)urea
CID 134098121
1-[3-(2-methoxyphenoxy)propyl]-3-phenylurea
CID 91538470
1-(2-aminoethyl)-3-(6-fluoro-3-pyridinyl)urea
CID 69252499
1-[3-(4-fluorophenoxy)propyl]-3-(4-pyrimidin-2-yloxyphenyl)urea
CID 86870027
1-(4-phenylphenyl)-3-(3-pyridin-4-yloxypropyl)urea
CID 166219931

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[5-(3-phosphonooxypropylcarbamoylamino)-2-pyridinyl]-3-pyridinyl]carbamoylamino]propyl dihydrogen phosphate?
The IUPAC name of 3-[[6-[5-(3-phosphonooxypropylcarbamoylamino)-2-pyridinyl]-3-pyridinyl]carbamoylamino]propyl dihydrogen phosphate (CID 100976221) is 3-[[6-[5-(3-phosphonooxypropylcarbamoylamino)-2-pyridinyl]-3-pyridinyl]carbamoylamino]propyl dihydrogen phosphate.
What is the SMILES notation for 3-[[6-[5-(3-phosphonooxypropylcarbamoylamino)-2-pyridinyl]-3-pyridinyl]carbamoylamino]propyl dihydrogen phosphate?
The canonical SMILES for 3-[[6-[5-(3-phosphonooxypropylcarbamoylamino)-2-pyridinyl]-3-pyridinyl]carbamoylamino]propyl dihydrogen phosphate is O=C(NCCCOP(=O)(O)O)Nc1ccc(-c2ccc(NC(=O)NCCCOP(=O)(O)O)cn2)nc1.
What is the InChIKey of 3-[[6-[5-(3-phosphonooxypropylcarbamoylamino)-2-pyridinyl]-3-pyridinyl]carbamoylamino]propyl dihydrogen phosphate?
The InChIKey is HLIOOAZLAHHEKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O10P2/c25-17(19-7-1-9-33-35(27,28)29)23-13-3-5-15(21-11-13)16-6-4-14(12-22-16)24-18(26)20-8-2-10-34-36(30,31)32/h3-6,11-12H,1-2,7-10H2,(H2,19,23,25)(H2,20,24,26)(H2,27,28,29)(H2,30,31,32).
What are the key properties of 3-[[6-[5-(3-phosphonooxypropylcarbamoylamino)-2-pyridinyl]-3-pyridinyl]carbamoylamino]propyl dihydrogen phosphate?
3-[[6-[5-(3-phosphonooxypropylcarbamoylamino)-2-pyridinyl]-3-pyridinyl]carbamoylamino]propyl dihydrogen phosphate has a molecular weight of 548.39 g/mol, XLogP of 1.39, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[5-(3-phosphonooxypropylcarbamoylamino)-2-pyridinyl]-3-pyridinyl]carbamoylamino]propyl dihydrogen phosphate is sourced from PubChem (CID 100976221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).