N-[[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine

C31H40N5O6P — CID 101218560

About N-[[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine

N-[[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine (PubChem CID 101218560) has the molecular formula C31H40N5O6P and a molecular weight of 609.66 g/mol. Its IUPAC name is N-[[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine.

Molecular Properties

• Compound Name: N-[[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine
• PubChem CID: 101218560
• Molecular Formula: C31H40N5O6P
• Molecular Weight: 609.66 g/mol
• Exact Mass: 609.27
• IUPAC Name: N-[[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine
• SMILES: CN(C)P(=O)(O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-])N(C)C
• InChI: InChI=1S/C31H40N5O6P/c1-35(2)43(37,36(3)4)42-31-28(33-34-32)30(40-22-26-18-12-7-13-19-26)29(39-21-25-16-10-6-11-17-25)27(41-31)23-38-20-24-14-8-5-9-15-24/h5-19,27-31H,20-23H2,1-4H3/t27-,28-,29-,30-,31+/m1/s1
• InChIKey: SPBYTEFVGDTWNV-CWMPKMHISA-N
• XLogP: 6.03
• TPSA: 118.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.66
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine?

The IUPAC name of N-[[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine (CID 101218560) is N-[[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine.

What is the SMILES notation for N-[[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine?

The canonical SMILES for N-[[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine is CN(C)P(=O)(O[C@@H]1O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1N=[N+]=[N-])N(C)C.

What is the InChIKey of N-[[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine?

The InChIKey is SPBYTEFVGDTWNV-CWMPKMHISA-N. The full InChI is InChI=1S/C31H40N5O6P/c1-35(2)43(37,36(3)4)42-31-28(33-34-32)30(40-22-26-18-12-7-13-19-26)29(39-21-25-16-10-6-11-17-25)27(41-31)23-38-20-24-14-8-5-9-15-24/h5-19,27-31H,20-23H2,1-4H3/t27-,28-,29-,30-,31+/m1/s1.

What are the key properties of N-[[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine?

N-[[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine has a molecular weight of 609.66 g/mol, XLogP of 6.03, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(2S,3R,4R,5S,6R)-3-azido-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-(dimethylamino)phosphoryl]-N-methylmethanamine is sourced from PubChem (CID 101218560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).