N-[(2R,3R,4R,5S,6R)-2-(dimethoxyphosphorylmethyl)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide

C32H40NO9P — CID 12994406

IUPACN-[(2R,3R,4R,5S,6R)-2-(dimethoxyphosphorylmethyl)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
SMILESCOP(=O)(C[C@]1(O)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NC(C)=O)OC
InChIInChI=1S/C32H40NO9P/c1-24(34)33-31-30(41-21-27-17-11-6-12-18-27)29(40-20-26-15-9-5-10-16-26)28(22-39-19-25-13-7-4-8-14-25)42-32(31,35)23-43(36,37-2)38-3/h4-18,28-31,35H,19-23H2,1-3H3,(H,33,34)/t28-,29-,30+,31-,32+/m1/s1
InChIKeyMKJVCJJMZLSNFR-VJLURNNQSA-N
MW613.64 g/mol
LogP4.45
Rot. Bonds15

About N-[(2R,3R,4R,5S,6R)-2-(dimethoxyphosphorylmethyl)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide

N-[(2R,3R,4R,5S,6R)-2-(dimethoxyphosphorylmethyl)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide (PubChem CID 12994406) has the molecular formula C32H40NO9P and a molecular weight of 613.64 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-2-(dimethoxyphosphorylmethyl)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5S,6R)-2-(dimethoxyphosphorylmethyl)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
PubChem CID12994406
Molecular FormulaC32H40NO9P
Molecular Weight613.64 g/mol
Exact Mass613.24
IUPAC NameN-[(2R,3R,4R,5S,6R)-2-(dimethoxyphosphorylmethyl)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
SMILESCOP(=O)(C[C@]1(O)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NC(C)=O)OC
InChIInChI=1S/C32H40NO9P/c1-24(34)33-31-30(41-21-27-17-11-6-12-18-27)29(40-20-26-15-9-5-10-16-26)28(22-39-19-25-13-7-4-8-14-25)42-32(31,35)23-43(36,37-2)38-3/h4-18,28-31,35H,19-23H2,1-3H3,(H,33,34)/t28-,29-,30+,31-,32+/m1/s1
InChIKeyMKJVCJJMZLSNFR-VJLURNNQSA-N
XLogP4.45
TPSA121.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.64
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S,3S,4R,5S,6R)-2-(dimethoxyphosphorylmethyl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 101430538
4-(dimethoxyphosphorylmethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-ol
CID 14217553
N-[(3S,4R,5S,6R)-2-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 167040683
methyl (2R,5R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2-carboxylate
CID 135042253
N-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetamide
CID 10627095
2-[(3R,4S,5S,6R)-2-hydroxy-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetic acid
CID 54345731
(3R,4S,5R,6R)-2-ethyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 14445991
N-[(3S,4R,5R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide
CID 163997809
methyl (2S)-2-hydroxy-2-[(2S,4R,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
CID 59531307
methyl (2S)-2-hydroxy-2-[(2S,4S,5S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
CID 146028647
methyl (2S)-2-hydroxy-2-[(2S,4S,5R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-2-prop-2-enyloxan-2-yl]acetate
CID 91158984
1-[(2R,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]propan-2-one
CID 177494460

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5S,6R)-2-(dimethoxyphosphorylmethyl)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[(2R,3R,4R,5S,6R)-2-(dimethoxyphosphorylmethyl)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide (CID 12994406) is N-[(2R,3R,4R,5S,6R)-2-(dimethoxyphosphorylmethyl)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-2-(dimethoxyphosphorylmethyl)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,3R,4R,5S,6R)-2-(dimethoxyphosphorylmethyl)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide is COP(=O)(C[C@]1(O)O[C@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H]1NC(C)=O)OC.
What is the InChIKey of N-[(2R,3R,4R,5S,6R)-2-(dimethoxyphosphorylmethyl)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
The InChIKey is MKJVCJJMZLSNFR-VJLURNNQSA-N. The full InChI is InChI=1S/C32H40NO9P/c1-24(34)33-31-30(41-21-27-17-11-6-12-18-27)29(40-20-26-15-9-5-10-16-26)28(22-39-19-25-13-7-4-8-14-25)42-32(31,35)23-43(36,37-2)38-3/h4-18,28-31,35H,19-23H2,1-3H3,(H,33,34)/t28-,29-,30+,31-,32+/m1/s1.
What are the key properties of N-[(2R,3R,4R,5S,6R)-2-(dimethoxyphosphorylmethyl)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide?
N-[(2R,3R,4R,5S,6R)-2-(dimethoxyphosphorylmethyl)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide has a molecular weight of 613.64 g/mol, XLogP of 4.45, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5S,6R)-2-(dimethoxyphosphorylmethyl)-2-hydroxy-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 12994406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).