3-aminopropyl [(1R,2R,3R,4R,5R,6S)-2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl] hydrogen phosphate

C9H23NO18P4 — CID 10745373

IUPAC3-aminopropyl [(1R,2R,3R,4R,5R,6S)-2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl] hydrogen phosphate
SMILESNCCCOP(=O)(O)O[C@@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O
InChIInChI=1S/C9H23NO18P4/c10-2-1-3-24-32(22,23)28-9-5(12)7(26-30(16,17)18)6(25-29(13,14)15)4(11)8(9)27-31(19,20)21/h4-9,11-12H,1-3,10H2,(H,22,23)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)/t4-,5-,6-,7-,8+,9-/m1/s1
InChIKeyIKWSMNGAUMBWBT-QGMREWSDSA-N
MW557.17 g/mol
LogP-2.99
Rot. Bonds12

About 3-aminopropyl [(1R,2R,3R,4R,5R,6S)-2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl] hydrogen phosphate

3-aminopropyl [(1R,2R,3R,4R,5R,6S)-2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl] hydrogen phosphate (PubChem CID 10745373) has the molecular formula C9H23NO18P4 and a molecular weight of 557.17 g/mol. Its IUPAC name is 3-aminopropyl [(1R,2R,3R,4R,5R,6S)-2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl] hydrogen phosphate.

Molecular Properties

Compound Name3-aminopropyl [(1R,2R,3R,4R,5R,6S)-2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl] hydrogen phosphate
PubChem CID10745373
Molecular FormulaC9H23NO18P4
Molecular Weight557.17 g/mol
Exact Mass556.99
IUPAC Name3-aminopropyl [(1R,2R,3R,4R,5R,6S)-2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl] hydrogen phosphate
SMILESNCCCOP(=O)(O)O[C@@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O
InChIInChI=1S/C9H23NO18P4/c10-2-1-3-24-32(22,23)28-9-5(12)7(26-30(16,17)18)6(25-29(13,14)15)4(11)8(9)27-31(19,20)21/h4-9,11-12H,1-3,10H2,(H,22,23)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)/t4-,5-,6-,7-,8+,9-/m1/s1
InChIKeyIKWSMNGAUMBWBT-QGMREWSDSA-N
XLogP-2.99
TPSA322.52 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500557.17
LogP ≤ 5-2.99
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-aminopropyl [(1R,2R,3R,4R,5R,6S)-2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl] hydrogen 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

(2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl) dihydrogen phosphate
CID 477
[(2R)-3-(8-aminooctoxy)-2-octoxypropyl] [(2R,3R,5S,6R)-2,4,6-trihydroxy-3,5-diphosphonooxycyclohexyl] hydrogen phosphate
CID 102007259
(3-hydroxy-2-oxopropyl) (2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl) hydrogen phosphate
CID 4634718
[(1S,2S,3S,4R,5S,6S)-2-hydroxy-5-[hydroxy(phosphonooxy)phosphoryl]oxy-3,4,6-triphosphonooxycyclohexyl] phosphono hydrogen phosphate
CID 53380006
[(2R)-3-(8-aminooctoxy)-2-octoxypropyl] [(1S,2R,3S,4S,5R,6R)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl] hydrogen phosphate
CID 102007253
[2-[3-aminopropoxy-[(2S,3R,5S,6S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxyphosphoryl]oxy-1-hexadecanoyloxyethyl] hexadecanoate
CID 10677672
[(1R,2R,3R,4R,5S,6S)-2,3-dihydroxy-4,5,6-triphosphonooxycyclohexyl] dihydrogen phosphate
CID 11762822
6-aminohexyl dihydrogen phosphate;3-aminopropyl dihydrogen phosphate
CID 160794380
[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2R,3R,5S)-2,3,4,6-tetrahydroxy-5-phosphonooxycyclohexyl]oxyphosphoryl]oxypropyl] 17-aminoheptadecanoate
CID 89019937
[(2R)-1-(15-aminopentadecanoyloxy)-3-[[(2R,3R,5S)-2,6-dihydroxy-3,4,5-triphosphonooxycyclohexyl]oxy-hydroxyphosphoryl]oxypropan-2-yl] hexadecanoate
CID 59521776
[(2S)-1-(10-aminodecanoyloxy)-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate
CID 59521536
[(2S)-1-(15-aminopentadecanoyloxy)-3-[hydroxy-[(2R,3S,5R)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxypropan-2-yl] hexadecanoate
CID 59521684

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl [(1R,2R,3R,4R,5R,6S)-2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl] hydrogen phosphate?
The IUPAC name of 3-aminopropyl [(1R,2R,3R,4R,5R,6S)-2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl] hydrogen phosphate (CID 10745373) is 3-aminopropyl [(1R,2R,3R,4R,5R,6S)-2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl] hydrogen phosphate.
What is the SMILES notation for 3-aminopropyl [(1R,2R,3R,4R,5R,6S)-2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl] hydrogen phosphate?
The canonical SMILES for 3-aminopropyl [(1R,2R,3R,4R,5R,6S)-2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl] hydrogen phosphate is NCCCOP(=O)(O)O[C@@H]1[C@H](O)[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H]1OP(=O)(O)O.
What is the InChIKey of 3-aminopropyl [(1R,2R,3R,4R,5R,6S)-2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl] hydrogen phosphate?
The InChIKey is IKWSMNGAUMBWBT-QGMREWSDSA-N. The full InChI is InChI=1S/C9H23NO18P4/c10-2-1-3-24-32(22,23)28-9-5(12)7(26-30(16,17)18)6(25-29(13,14)15)4(11)8(9)27-31(19,20)21/h4-9,11-12H,1-3,10H2,(H,22,23)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)/t4-,5-,6-,7-,8+,9-/m1/s1.
What are the key properties of 3-aminopropyl [(1R,2R,3R,4R,5R,6S)-2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl] hydrogen phosphate?
3-aminopropyl [(1R,2R,3R,4R,5R,6S)-2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl] hydrogen phosphate has a molecular weight of 557.17 g/mol, XLogP of -2.99, 12 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl [(1R,2R,3R,4R,5R,6S)-2,5-dihydroxy-3,4,6-triphosphonooxycyclohexyl] hydrogen phosphate is sourced from PubChem (CID 10745373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).