methyl N-[3-hydroxy-5-[hydroxy-[[(2R)-3-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxypentyl]carbamate

C13H27NO12P2 — CID 118941018

IUPACmethyl N-[3-hydroxy-5-[hydroxy-[[(2R)-3-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxypentyl]carbamate
SMILESCOC(=O)NCCC(O)CCOP(=O)(O)OC[C@H]1OCCC1OP(=O)(O)OC
InChIInChI=1S/C13H27NO12P2/c1-21-13(16)14-6-3-10(15)4-8-24-28(19,20)25-9-12-11(5-7-23-12)26-27(17,18)22-2/h10-12,15H,3-9H2,1-2H3,(H,14,16)(H,17,18)(H,19,20)/t10?,11?,12-/m1/s1
InChIKeyLXKHQIDHKGFFJU-HTAVTVPLSA-N
MW451.30 g/mol
LogP0.54
Rot. Bonds13

About methyl N-[3-hydroxy-5-[hydroxy-[[(2R)-3-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxypentyl]carbamate

methyl N-[3-hydroxy-5-[hydroxy-[[(2R)-3-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxypentyl]carbamate (PubChem CID 118941018) has the molecular formula C13H27NO12P2 and a molecular weight of 451.30 g/mol. Its IUPAC name is methyl N-[3-hydroxy-5-[hydroxy-[[(2R)-3-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxypentyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-hydroxy-5-[hydroxy-[[(2R)-3-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxypentyl]carbamate
PubChem CID118941018
Molecular FormulaC13H27NO12P2
Molecular Weight451.30 g/mol
Exact Mass451.10
IUPAC Namemethyl N-[3-hydroxy-5-[hydroxy-[[(2R)-3-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxypentyl]carbamate
SMILESCOC(=O)NCCC(O)CCOP(=O)(O)OC[C@H]1OCCC1OP(=O)(O)OC
InChIInChI=1S/C13H27NO12P2/c1-21-13(16)14-6-3-10(15)4-8-24-28(19,20)25-9-12-11(5-7-23-12)26-27(17,18)22-2/h10-12,15H,3-9H2,1-2H3,(H,14,16)(H,17,18)(H,19,20)/t10?,11?,12-/m1/s1
InChIKeyLXKHQIDHKGFFJU-HTAVTVPLSA-N
XLogP0.54
TPSA179.31 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.30
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[3-hydroxy-5-[hydroxy-[[(2R)-3-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxypentyl]carbamate?
The IUPAC name of methyl N-[3-hydroxy-5-[hydroxy-[[(2R)-3-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxypentyl]carbamate (CID 118941018) is methyl N-[3-hydroxy-5-[hydroxy-[[(2R)-3-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxypentyl]carbamate.
What is the SMILES notation for methyl N-[3-hydroxy-5-[hydroxy-[[(2R)-3-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxypentyl]carbamate?
The canonical SMILES for methyl N-[3-hydroxy-5-[hydroxy-[[(2R)-3-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxypentyl]carbamate is COC(=O)NCCC(O)CCOP(=O)(O)OC[C@H]1OCCC1OP(=O)(O)OC.
What is the InChIKey of methyl N-[3-hydroxy-5-[hydroxy-[[(2R)-3-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxypentyl]carbamate?
The InChIKey is LXKHQIDHKGFFJU-HTAVTVPLSA-N. The full InChI is InChI=1S/C13H27NO12P2/c1-21-13(16)14-6-3-10(15)4-8-24-28(19,20)25-9-12-11(5-7-23-12)26-27(17,18)22-2/h10-12,15H,3-9H2,1-2H3,(H,14,16)(H,17,18)(H,19,20)/t10?,11?,12-/m1/s1.
What are the key properties of methyl N-[3-hydroxy-5-[hydroxy-[[(2R)-3-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxypentyl]carbamate?
methyl N-[3-hydroxy-5-[hydroxy-[[(2R)-3-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxypentyl]carbamate has a molecular weight of 451.30 g/mol, XLogP of 0.54, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-hydroxy-5-[hydroxy-[[(2R)-3-[hydroxy(methoxy)phosphoryl]oxyoxolan-2-yl]methoxy]phosphoryl]oxypentyl]carbamate is sourced from PubChem (CID 118941018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).