[(1R,2S,4R,5R)-3-amino-2,4,5,6-tetraphosphonooxycyclohexyl] dihydrogen phosphate

C6H18NO20P5 — CID 10907989

IUPAC[(1R,2S,4R,5R)-3-amino-2,4,5,6-tetraphosphonooxycyclohexyl] dihydrogen phosphate
SMILESNC1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O
InChIInChI=1S/C6H18NO20P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-6H,7H2,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1?,2-,3+,4-,5-,6?/m1/s1
InChIKeyCVTNDEFWYPCBSP-GCVPSNMTSA-N
MW579.07 g/mol
LogP-3.28
Rot. Bonds10

About [(1R,2S,4R,5R)-3-amino-2,4,5,6-tetraphosphonooxycyclohexyl] dihydrogen phosphate

[(1R,2S,4R,5R)-3-amino-2,4,5,6-tetraphosphonooxycyclohexyl] dihydrogen phosphate (PubChem CID 10907989) has the molecular formula C6H18NO20P5 and a molecular weight of 579.07 g/mol. Its IUPAC name is [(1R,2S,4R,5R)-3-amino-2,4,5,6-tetraphosphonooxycyclohexyl] dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,2S,4R,5R)-3-amino-2,4,5,6-tetraphosphonooxycyclohexyl] dihydrogen phosphate
PubChem CID10907989
Molecular FormulaC6H18NO20P5
Molecular Weight579.07 g/mol
Exact Mass578.91
IUPAC Name[(1R,2S,4R,5R)-3-amino-2,4,5,6-tetraphosphonooxycyclohexyl] dihydrogen phosphate
SMILESNC1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O
InChIInChI=1S/C6H18NO20P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-6H,7H2,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1?,2-,3+,4-,5-,6?/m1/s1
InChIKeyCVTNDEFWYPCBSP-GCVPSNMTSA-N
XLogP-3.28
TPSA359.82 Ų
H-Bond Donors11
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500579.07
LogP ≤ 5-3.28
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(1R,2S,4R,5R)-3-amino-2,4,5,6-tetraphosphonooxycyclohexyl] 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

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,5R)-3-amino-2,4,5,6-tetraphosphonooxycyclohexyl] dihydrogen phosphate?
The IUPAC name of [(1R,2S,4R,5R)-3-amino-2,4,5,6-tetraphosphonooxycyclohexyl] dihydrogen phosphate (CID 10907989) is [(1R,2S,4R,5R)-3-amino-2,4,5,6-tetraphosphonooxycyclohexyl] dihydrogen phosphate.
What is the SMILES notation for [(1R,2S,4R,5R)-3-amino-2,4,5,6-tetraphosphonooxycyclohexyl] dihydrogen phosphate?
The canonical SMILES for [(1R,2S,4R,5R)-3-amino-2,4,5,6-tetraphosphonooxycyclohexyl] dihydrogen phosphate is NC1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)C(OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O.
What is the InChIKey of [(1R,2S,4R,5R)-3-amino-2,4,5,6-tetraphosphonooxycyclohexyl] dihydrogen phosphate?
The InChIKey is CVTNDEFWYPCBSP-GCVPSNMTSA-N. The full InChI is InChI=1S/C6H18NO20P5/c7-1-2(23-28(8,9)10)4(25-30(14,15)16)6(27-32(20,21)22)5(26-31(17,18)19)3(1)24-29(11,12)13/h1-6H,7H2,(H2,8,9,10)(H2,11,12,13)(H2,14,15,16)(H2,17,18,19)(H2,20,21,22)/t1?,2-,3+,4-,5-,6?/m1/s1.
What are the key properties of [(1R,2S,4R,5R)-3-amino-2,4,5,6-tetraphosphonooxycyclohexyl] dihydrogen phosphate?
[(1R,2S,4R,5R)-3-amino-2,4,5,6-tetraphosphonooxycyclohexyl] dihydrogen phosphate has a molecular weight of 579.07 g/mol, XLogP of -3.28, 10 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,5R)-3-amino-2,4,5,6-tetraphosphonooxycyclohexyl] dihydrogen phosphate is sourced from PubChem (CID 10907989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).