benzyl N-[(2S,4R,5R)-2-[(3R,4R)-5-[[3-bis(phenylmethoxy)phosphoryl-3-[methyl(phenylmethoxy)phosphoryl]propanoyl]amino]-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate

C59H75N3O23P2 — CID 58693675

About benzyl N-[(2S,4R,5R)-2-[(3R,4R)-5-[[3-bis(phenylmethoxy)phosphoryl-3-[methyl(phenylmethoxy)phosphoryl]propanoyl]amino]-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate

benzyl N-[(2S,4R,5R)-2-[(3R,4R)-5-[[3-bis(phenylmethoxy)phosphoryl-3-[methyl(phenylmethoxy)phosphoryl]propanoyl]amino]-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate (PubChem CID 58693675) has the molecular formula C59H75N3O23P2 and a molecular weight of 1256.19 g/mol. Its IUPAC name is benzyl N-[(2S,4R,5R)-2-[(3R,4R)-5-[[3-bis(phenylmethoxy)phosphoryl-3-[methyl(phenylmethoxy)phosphoryl]propanoyl]amino]-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S,4R,5R)-2-[(3R,4R)-5-[[3-bis(phenylmethoxy)phosphoryl-3-[methyl(phenylmethoxy)phosphoryl]propanoyl]amino]-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
• PubChem CID: 58693675
• Molecular Formula: C59H75N3O23P2
• Molecular Weight: 1256.19 g/mol
• Exact Mass: 1255.43
• IUPAC Name: benzyl N-[(2S,4R,5R)-2-[(3R,4R)-5-[[3-bis(phenylmethoxy)phosphoryl-3-[methyl(phenylmethoxy)phosphoryl]propanoyl]amino]-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate
• SMILES: CP(=O)(OCc1ccccc1)C(CC(=O)NC(CO)[C@@H](O)[C@@H](O[C@@H]1OC(CO)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(=O)OCc2ccccc2)[C@H](O)C1NC(=O)OCc1ccccc1)C(O)CO)P(=O)(OCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C59H75N3O23P2/c1-86(75,79-34-39-21-11-4-12-22-39)47(87(76,80-35-40-23-13-5-14-24-40)81-36-41-25-15-6-16-26-41)27-46(68)60-42(28-63)50(69)54(43(67)29-64)84-57-49(62-59(74)78-33-38-19-9-3-10-20-38)53(72)55(45(31-66)83-57)85-56-48(52(71)51(70)44(30-65)82-56)61-58(73)77-32-37-17-7-2-8-18-37/h2-26,42-45,47-57,63-67,69-72H,27-36H2,1H3,(H,60,68)(H,61,73)(H,62,74)/t42?,43?,44?,45?,47?,48?,49?,50-,51+,52-,53-,54+,55+,56+,57+,86?/m1/s1
• InChIKey: DBWILSMWAHJBIR-NKZZGSDZSA-N
• XLogP: 2.52
• TPSA: 386.58 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 23
• Rotatable Bonds: 31
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1256.19
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S,4R,5R)-2-[(3R,4R)-5-[[3-bis(phenylmethoxy)phosphoryl-3-[methyl(phenylmethoxy)phosphoryl]propanoyl]amino]-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate?

The IUPAC name of benzyl N-[(2S,4R,5R)-2-[(3R,4R)-5-[[3-bis(phenylmethoxy)phosphoryl-3-[methyl(phenylmethoxy)phosphoryl]propanoyl]amino]-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate (CID 58693675) is benzyl N-[(2S,4R,5R)-2-[(3R,4R)-5-[[3-bis(phenylmethoxy)phosphoryl-3-[methyl(phenylmethoxy)phosphoryl]propanoyl]amino]-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S,4R,5R)-2-[(3R,4R)-5-[[3-bis(phenylmethoxy)phosphoryl-3-[methyl(phenylmethoxy)phosphoryl]propanoyl]amino]-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate?

The canonical SMILES for benzyl N-[(2S,4R,5R)-2-[(3R,4R)-5-[[3-bis(phenylmethoxy)phosphoryl-3-[methyl(phenylmethoxy)phosphoryl]propanoyl]amino]-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate is CP(=O)(OCc1ccccc1)C(CC(=O)NC(CO)[C@@H](O)[C@@H](O[C@@H]1OC(CO)[C@H](O[C@@H]2OC(CO)[C@H](O)[C@H](O)C2NC(=O)OCc2ccccc2)[C@H](O)C1NC(=O)OCc1ccccc1)C(O)CO)P(=O)(OCc1ccccc1)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S,4R,5R)-2-[(3R,4R)-5-[[3-bis(phenylmethoxy)phosphoryl-3-[methyl(phenylmethoxy)phosphoryl]propanoyl]amino]-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate?

The InChIKey is DBWILSMWAHJBIR-NKZZGSDZSA-N. The full InChI is InChI=1S/C59H75N3O23P2/c1-86(75,79-34-39-21-11-4-12-22-39)47(87(76,80-35-40-23-13-5-14-24-40)81-36-41-25-15-6-16-26-41)27-46(68)60-42(28-63)50(69)54(43(67)29-64)84-57-49(62-59(74)78-33-38-19-9-3-10-20-38)53(72)55(45(31-66)83-57)85-56-48(52(71)51(70)44(30-65)82-56)61-58(73)77-32-37-17-7-2-8-18-37/h2-26,42-45,47-57,63-67,69-72H,27-36H2,1H3,(H,60,68)(H,61,73)(H,62,74)/t42?,43?,44?,45?,47?,48?,49?,50-,51+,52-,53-,54+,55+,56+,57+,86?/m1/s1.

What are the key properties of benzyl N-[(2S,4R,5R)-2-[(3R,4R)-5-[[3-bis(phenylmethoxy)phosphoryl-3-[methyl(phenylmethoxy)phosphoryl]propanoyl]amino]-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate?

benzyl N-[(2S,4R,5R)-2-[(3R,4R)-5-[[3-bis(phenylmethoxy)phosphoryl-3-[methyl(phenylmethoxy)phosphoryl]propanoyl]amino]-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate has a molecular weight of 1256.19 g/mol, XLogP of 2.52, 31 rotatable bonds, 12 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S,4R,5R)-2-[(3R,4R)-5-[[3-bis(phenylmethoxy)phosphoryl-3-[methyl(phenylmethoxy)phosphoryl]propanoyl]amino]-1,2,4,6-tetrahydroxyhexan-3-yl]oxy-5-[(2S,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(phenylmethoxycarbonylamino)oxan-2-yl]oxy-4-hydroxy-6-(hydroxymethyl)oxan-3-yl]carbamate is sourced from PubChem (CID 58693675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).