3-aminopropyl 2-[2-hydroxyethyl-(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)amino]ethyl hydrogen phosphate

C10H25N3O7P2 — CID 171381055

IUPAC3-aminopropyl 2-[2-hydroxyethyl-(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)amino]ethyl hydrogen phosphate
SMILESNCCCOP(=O)(O)OCCN(CCO)P1(=O)NCCCO1
InChIInChI=1S/C10H25N3O7P2/c11-3-1-8-19-22(16,17)20-10-6-13(5-7-14)21(15)12-4-2-9-18-21/h14H,1-11H2,(H,12,15)(H,16,17)
InChIKeyUZQUTLRGUDBRDW-UHFFFAOYSA-N
MW361.27 g/mol
LogP-0.12
Rot. Bonds11

About 3-aminopropyl 2-[2-hydroxyethyl-(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)amino]ethyl hydrogen phosphate

3-aminopropyl 2-[2-hydroxyethyl-(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)amino]ethyl hydrogen phosphate (PubChem CID 171381055) has the molecular formula C10H25N3O7P2 and a molecular weight of 361.27 g/mol. Its IUPAC name is 3-aminopropyl 2-[2-hydroxyethyl-(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)amino]ethyl hydrogen phosphate.

Molecular Properties

Compound Name3-aminopropyl 2-[2-hydroxyethyl-(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)amino]ethyl hydrogen phosphate
PubChem CID171381055
Molecular FormulaC10H25N3O7P2
Molecular Weight361.27 g/mol
Exact Mass361.12
IUPAC Name3-aminopropyl 2-[2-hydroxyethyl-(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)amino]ethyl hydrogen phosphate
SMILESNCCCOP(=O)(O)OCCN(CCO)P1(=O)NCCCO1
InChIInChI=1S/C10H25N3O7P2/c11-3-1-8-19-22(16,17)20-10-6-13(5-7-14)21(15)12-4-2-9-18-21/h14H,1-11H2,(H,12,15)(H,16,17)
InChIKeyUZQUTLRGUDBRDW-UHFFFAOYSA-N
XLogP-0.12
TPSA143.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 5-0.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-aminopropan-1-ol;N,N-bis(2-chloroethyl)-2-oxo-1,3,2λ5-oxazaphosphinan-2-amine;2-chloro-N-(2-chloroethyl)-N-dichlorophosphorylethanamine;1,5-dichloropentane;phosphoryl trichloride;hydrochloride
CID 157307366
2-aminoethyl 8-methylnonyl hydrogen phosphate;2-[bis(2-hydroxyethyl)amino]ethanol
CID 174852561
6-aminohexyl hexadecyl hydrogen phosphate
CID 71341995
butyl hexyl hydrogen phosphate;dodecan-1-amine
CID 175403513
6-aminohexyl dihydrogen phosphate;3-aminopropyl dihydrogen phosphate
CID 160794380
bis(2-[bis(2-hydroxyethyl)amino]ethanol);didodecyl hydrogen phosphate;dodecyl dihydrogen phosphate
CID 173403156
15-aminopentadecyl dihydrogen phosphate
CID 87683192
30-aminotriacontyl dihydrogen phosphate
CID 87681380
38-aminooctatriacontyl dihydrogen phosphate
CID 87686318
25-aminopentacosyl dihydrogen phosphate
CID 87681280
3-aminopropyl [(1R,2R,3R,4R,5R,6S)-2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl] hydrogen phosphate
CID 10745373
methyl 3-[6-aminohexoxy(hydroxy)phosphoryl]oxy-2-(methylamino)propanoate
CID 58731602

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl 2-[2-hydroxyethyl-(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)amino]ethyl hydrogen phosphate?
The IUPAC name of 3-aminopropyl 2-[2-hydroxyethyl-(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)amino]ethyl hydrogen phosphate (CID 171381055) is 3-aminopropyl 2-[2-hydroxyethyl-(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)amino]ethyl hydrogen phosphate.
What is the SMILES notation for 3-aminopropyl 2-[2-hydroxyethyl-(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)amino]ethyl hydrogen phosphate?
The canonical SMILES for 3-aminopropyl 2-[2-hydroxyethyl-(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)amino]ethyl hydrogen phosphate is NCCCOP(=O)(O)OCCN(CCO)P1(=O)NCCCO1.
What is the InChIKey of 3-aminopropyl 2-[2-hydroxyethyl-(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)amino]ethyl hydrogen phosphate?
The InChIKey is UZQUTLRGUDBRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H25N3O7P2/c11-3-1-8-19-22(16,17)20-10-6-13(5-7-14)21(15)12-4-2-9-18-21/h14H,1-11H2,(H,12,15)(H,16,17).
What are the key properties of 3-aminopropyl 2-[2-hydroxyethyl-(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)amino]ethyl hydrogen phosphate?
3-aminopropyl 2-[2-hydroxyethyl-(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)amino]ethyl hydrogen phosphate has a molecular weight of 361.27 g/mol, XLogP of -0.12, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl 2-[2-hydroxyethyl-(2-oxo-1,3,2λ5-oxazaphosphinan-2-yl)amino]ethyl hydrogen phosphate is sourced from PubChem (CID 171381055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).