[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

C17H34N3O14P — CID 90658880

About [(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate

[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (PubChem CID 90658880) has the molecular formula C17H34N3O14P and a molecular weight of 535.44 g/mol. Its IUPAC name is [(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• PubChem CID: 90658880
• Molecular Formula: C17H34N3O14P
• Molecular Weight: 535.44 g/mol
• Exact Mass: 535.18
• IUPAC Name: [(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
• SMILES: N[C@H]1[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)O[C@H](CO)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C17H34N3O14P/c18-4-1-5(19)14(33-16-8(20)12(25)10(23)6(2-21)31-16)15(9(4)22)34-17-13(26)11(24)7(32-17)3-30-35(27,28)29/h4-17,21-26H,1-3,18-20H2,(H2,27,28,29)/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1
• InChIKey: IEKDKSCVBGZPST-VVPCINPTSA-N
• XLogP: -6.50
• TPSA: 303.12 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	535.44
LogP ≤ 5	-6.50
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate (CID 90658880) is [(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The canonical SMILES for [(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is N[C@H]1[C@@H](O[C@H]2[C@H](O[C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)O[C@H](CO)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

The InChIKey is IEKDKSCVBGZPST-VVPCINPTSA-N. The full InChI is InChI=1S/C17H34N3O14P/c18-4-1-5(19)14(33-16-8(20)12(25)10(23)6(2-21)31-16)15(9(4)22)34-17-13(26)11(24)7(32-17)3-30-35(27,28)29/h4-17,21-26H,1-3,18-20H2,(H2,27,28,29)/t4-,5+,6-,7-,8-,9+,10-,11-,12-,13-,14-,15-,16-,17+/m1/s1.

What are the key properties of [(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate?

[(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate has a molecular weight of 535.44 g/mol, XLogP of -6.50, 8 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5S)-5-[(1R,2R,3S,5R,6S)-3,5-diamino-2-[(2S,3R,4R,5S,6R)-3-amino-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-hydroxycyclohexyl]oxy-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 90658880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).