3-aminopropyl [2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-phosphanyloxolan-3-yl] carbonate

C9H21NO14P4 — CID 87089279

IUPAC3-aminopropyl [2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-phosphanyloxolan-3-yl] carbonate
SMILESNCCCOC(=O)OC1CC(P)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C9H21NO14P4/c10-2-1-3-19-9(11)22-6-4-8(25)21-7(6)5-20-27(15,16)24-28(17,18)23-26(12,13)14/h6-8H,1-5,10,25H2,(H,15,16)(H,17,18)(H2,12,13,14)
InChIKeyMHYIYSINKWTGKC-UHFFFAOYSA-N
MW491.16 g/mol
LogP0.19
Rot. Bonds11

About 3-aminopropyl [2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-phosphanyloxolan-3-yl] carbonate

3-aminopropyl [2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-phosphanyloxolan-3-yl] carbonate (PubChem CID 87089279) has the molecular formula C9H21NO14P4 and a molecular weight of 491.16 g/mol. Its IUPAC name is 3-aminopropyl [2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-phosphanyloxolan-3-yl] carbonate.

Molecular Properties

Compound Name3-aminopropyl [2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-phosphanyloxolan-3-yl] carbonate
PubChem CID87089279
Molecular FormulaC9H21NO14P4
Molecular Weight491.16 g/mol
Exact Mass490.99
IUPAC Name3-aminopropyl [2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-phosphanyloxolan-3-yl] carbonate
SMILESNCCCOC(=O)OC1CC(P)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C9H21NO14P4/c10-2-1-3-19-9(11)22-6-4-8(25)21-7(6)5-20-27(15,16)24-28(17,18)23-26(12,13)14/h6-8H,1-5,10,25H2,(H,15,16)(H,17,18)(H2,12,13,14)
InChIKeyMHYIYSINKWTGKC-UHFFFAOYSA-N
XLogP0.19
TPSA230.60 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.16
LogP ≤ 50.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

CID 147499014
CID 147499014
CID 147341265
CID 147341265
[[(2R,5R)-5-acetamido-3-[(methylideneamino)methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 163597996
[hydroxy-[[(2R,3R,5S)-3-methoxy-5-(3-methylbutyl)oxolan-2-yl]methoxy]phosphoryl] phosphono hydrogen phosphate
CID 164978112
[[(2R,5S)-5-ethyl-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 157081438
[[(2R,3R)-5-[[(E)-3-amino-2-iodo-3-oxoprop-1-enyl]-formylamino]-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 129286932
CID 158606608
CID 158606608
CID 167657546
CID 167657546
CID 59084172
CID 59084172
CID 161379011
CID 161379011
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] 2,2-dimethylpropanoate
CID 172874709
[6-(6-aminohexanoylamino)hexoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy-[hydroxy-[(3-hydroxy-5-methyloxolan-2-yl)methoxy]phosphoryl]oxyphosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 129149545

Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl [2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-phosphanyloxolan-3-yl] carbonate?
The IUPAC name of 3-aminopropyl [2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-phosphanyloxolan-3-yl] carbonate (CID 87089279) is 3-aminopropyl [2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-phosphanyloxolan-3-yl] carbonate.
What is the SMILES notation for 3-aminopropyl [2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-phosphanyloxolan-3-yl] carbonate?
The canonical SMILES for 3-aminopropyl [2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-phosphanyloxolan-3-yl] carbonate is NCCCOC(=O)OC1CC(P)OC1COP(=O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of 3-aminopropyl [2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-phosphanyloxolan-3-yl] carbonate?
The InChIKey is MHYIYSINKWTGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21NO14P4/c10-2-1-3-19-9(11)22-6-4-8(25)21-7(6)5-20-27(15,16)24-28(17,18)23-26(12,13)14/h6-8H,1-5,10,25H2,(H,15,16)(H,17,18)(H2,12,13,14).
What are the key properties of 3-aminopropyl [2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-phosphanyloxolan-3-yl] carbonate?
3-aminopropyl [2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-phosphanyloxolan-3-yl] carbonate has a molecular weight of 491.16 g/mol, XLogP of 0.19, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl [2-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-5-phosphanyloxolan-3-yl] carbonate is sourced from PubChem (CID 87089279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).