2-[[(2R,3S,4S,5R,6S)-2-(butoxymethyl)-4,5-bis[[carboxymethoxy(hydroxy)phosphoryl]oxy]-6-methoxyoxan-3-yl]oxy-hydroxyphosphoryl]oxyacetic acid

C17H31O21P3 — CID 54506879

IUPAC2-[[(2R,3S,4S,5R,6S)-2-(butoxymethyl)-4,5-bis[[carboxymethoxy(hydroxy)phosphoryl]oxy]-6-methoxyoxan-3-yl]oxy-hydroxyphosphoryl]oxyacetic acid
SMILESCCCCOC[C@H]1O[C@H](OC)[C@H](OP(=O)(O)OCC(=O)O)[C@@H](OP(=O)(O)OCC(=O)O)[C@H]1OP(=O)(O)OCC(=O)O
InChIInChI=1S/C17H31O21P3/c1-3-4-5-31-6-10-14(36-39(24,25)32-7-11(18)19)15(37-40(26,27)33-8-12(20)21)16(17(30-2)35-10)38-41(28,29)34-9-13(22)23/h10,14-17H,3-9H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)/t10-,14+,15+,16-,17+/m1/s1
InChIKeyYGIVCDLMVMGGJN-BDNDHPQMSA-N
MW664.34 g/mol
LogP-0.07
Rot. Bonds21

About 2-[[(2R,3S,4S,5R,6S)-2-(butoxymethyl)-4,5-bis[[carboxymethoxy(hydroxy)phosphoryl]oxy]-6-methoxyoxan-3-yl]oxy-hydroxyphosphoryl]oxyacetic acid

2-[[(2R,3S,4S,5R,6S)-2-(butoxymethyl)-4,5-bis[[carboxymethoxy(hydroxy)phosphoryl]oxy]-6-methoxyoxan-3-yl]oxy-hydroxyphosphoryl]oxyacetic acid (PubChem CID 54506879) has the molecular formula C17H31O21P3 and a molecular weight of 664.34 g/mol. Its IUPAC name is 2-[[(2R,3S,4S,5R,6S)-2-(butoxymethyl)-4,5-bis[[carboxymethoxy(hydroxy)phosphoryl]oxy]-6-methoxyoxan-3-yl]oxy-hydroxyphosphoryl]oxyacetic acid.

Molecular Properties

Compound Name2-[[(2R,3S,4S,5R,6S)-2-(butoxymethyl)-4,5-bis[[carboxymethoxy(hydroxy)phosphoryl]oxy]-6-methoxyoxan-3-yl]oxy-hydroxyphosphoryl]oxyacetic acid
PubChem CID54506879
Molecular FormulaC17H31O21P3
Molecular Weight664.34 g/mol
Exact Mass664.06
IUPAC Name2-[[(2R,3S,4S,5R,6S)-2-(butoxymethyl)-4,5-bis[[carboxymethoxy(hydroxy)phosphoryl]oxy]-6-methoxyoxan-3-yl]oxy-hydroxyphosphoryl]oxyacetic acid
SMILESCCCCOC[C@H]1O[C@H](OC)[C@H](OP(=O)(O)OCC(=O)O)[C@@H](OP(=O)(O)OCC(=O)O)[C@H]1OP(=O)(O)OCC(=O)O
InChIInChI=1S/C17H31O21P3/c1-3-4-5-31-6-10-14(36-39(24,25)32-7-11(18)19)15(37-40(26,27)33-8-12(20)21)16(17(30-2)35-10)38-41(28,29)34-9-13(22)23/h10,14-17H,3-9H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)/t10-,14+,15+,16-,17+/m1/s1
InChIKeyYGIVCDLMVMGGJN-BDNDHPQMSA-N
XLogP-0.07
TPSA306.87 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500664.34
LogP ≤ 5-0.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[[(2R,3S,4S,5R,6S)-2-(butoxymethyl)-4,5-bis[[carboxymethoxy(hydroxy)phosphoryl]oxy]-6-methoxyoxan-3-yl]oxy-hydroxyphosphoryl]oxyacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3R,4S,5R,6R,7R)-5,6-dibutoxy-7-(butoxymethyl)-2-methoxyoxepane-3,4-diol
CID 71171695
2-[[(2R,3R,4R,5S)-4,5-bis[[carboxymethoxy(hydroxy)phosphoryl]oxy]-6-hydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-hydroxyphosphoryl]oxyacetic acid
CID 54245310
[(2R,3R,4S,5R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methyl [(2S,3S,5R,6S)-2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl] hydrogen phosphate
CID 101040386
(2R,3S,4R,5S)-3-butoxy-2-(butoxymethyl)-5-methoxy-4-methyloxolane
CID 71048290
(2R,4S)-2-(butoxymethyl)-4-methoxy-3,6-dioxabicyclo[3.1.0]hexane
CID 90346827
2-[[(1R,3R,5R,6R,8R,10R,11R,13R,15R,16R,18R,20R,21R,23R,25R,26R,28R,30R,31R,33R,35R,36S,37R,38S,39R,40S,41R,42S,43R,44S,45R,46S,47R,48S,49R)-5,10,15,20,25,30,35-heptakis(butoxymethyl)-37,38,39,40,41,42,43,44,45,46,47,48,49-tridecakis(carboxymethoxy)-2,4,7,9,12,14,17,19,22,24,27,29,32,34-tetradecaoxaoctacyclo[31.2.2.23,6.28,11.213,16.218,21.223,26.228,31]nonatetracontan-36-yl]oxy]acetic acid
CID 10953414
2-[3-[[(2R,3R,4S,5R,6S)-3,4,5-tris[3-(carboxymethylsulfanyl)propoxy]-6-methoxyoxan-2-yl]methoxy]propylsulfanyl]acetic acid
CID 10676376
2-[[(3S,4S,6R)-4,5,6-trimethoxy-3-methyloxan-2-yl]methoxy]acetic acid
CID 59041473
2-[[(2R,3R)-3-(hexadecoxymethyl)-1,4-dioxan-2-yl]methoxy-hydroxyphosphoryl]oxyethyl-trimethylazanium
CID 102378595
[(2R,5S)-2-[[butoxy(hydroxy)phosphoryl]oxymethyl]-5-methyloxolan-3-yl] butyl hydrogen phosphate
CID 163761070
[(2S,3S,5R)-4-butoxy-5-(butoxymethyl)-3-fluorooxolan-2-yl] acetate
CID 90339252
CID 164706434
CID 164706434

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3S,4S,5R,6S)-2-(butoxymethyl)-4,5-bis[[carboxymethoxy(hydroxy)phosphoryl]oxy]-6-methoxyoxan-3-yl]oxy-hydroxyphosphoryl]oxyacetic acid?
The IUPAC name of 2-[[(2R,3S,4S,5R,6S)-2-(butoxymethyl)-4,5-bis[[carboxymethoxy(hydroxy)phosphoryl]oxy]-6-methoxyoxan-3-yl]oxy-hydroxyphosphoryl]oxyacetic acid (CID 54506879) is 2-[[(2R,3S,4S,5R,6S)-2-(butoxymethyl)-4,5-bis[[carboxymethoxy(hydroxy)phosphoryl]oxy]-6-methoxyoxan-3-yl]oxy-hydroxyphosphoryl]oxyacetic acid.
What is the SMILES notation for 2-[[(2R,3S,4S,5R,6S)-2-(butoxymethyl)-4,5-bis[[carboxymethoxy(hydroxy)phosphoryl]oxy]-6-methoxyoxan-3-yl]oxy-hydroxyphosphoryl]oxyacetic acid?
The canonical SMILES for 2-[[(2R,3S,4S,5R,6S)-2-(butoxymethyl)-4,5-bis[[carboxymethoxy(hydroxy)phosphoryl]oxy]-6-methoxyoxan-3-yl]oxy-hydroxyphosphoryl]oxyacetic acid is CCCCOC[C@H]1O[C@H](OC)[C@H](OP(=O)(O)OCC(=O)O)[C@@H](OP(=O)(O)OCC(=O)O)[C@H]1OP(=O)(O)OCC(=O)O.
What is the InChIKey of 2-[[(2R,3S,4S,5R,6S)-2-(butoxymethyl)-4,5-bis[[carboxymethoxy(hydroxy)phosphoryl]oxy]-6-methoxyoxan-3-yl]oxy-hydroxyphosphoryl]oxyacetic acid?
The InChIKey is YGIVCDLMVMGGJN-BDNDHPQMSA-N. The full InChI is InChI=1S/C17H31O21P3/c1-3-4-5-31-6-10-14(36-39(24,25)32-7-11(18)19)15(37-40(26,27)33-8-12(20)21)16(17(30-2)35-10)38-41(28,29)34-9-13(22)23/h10,14-17H,3-9H2,1-2H3,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27)(H,28,29)/t10-,14+,15+,16-,17+/m1/s1.
What are the key properties of 2-[[(2R,3S,4S,5R,6S)-2-(butoxymethyl)-4,5-bis[[carboxymethoxy(hydroxy)phosphoryl]oxy]-6-methoxyoxan-3-yl]oxy-hydroxyphosphoryl]oxyacetic acid?
2-[[(2R,3S,4S,5R,6S)-2-(butoxymethyl)-4,5-bis[[carboxymethoxy(hydroxy)phosphoryl]oxy]-6-methoxyoxan-3-yl]oxy-hydroxyphosphoryl]oxyacetic acid has a molecular weight of 664.34 g/mol, XLogP of -0.07, 21 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3S,4S,5R,6S)-2-(butoxymethyl)-4,5-bis[[carboxymethoxy(hydroxy)phosphoryl]oxy]-6-methoxyoxan-3-yl]oxy-hydroxyphosphoryl]oxyacetic acid is sourced from PubChem (CID 54506879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).