(2-ethyl-5-methyloxolan-3-yl) [3-[(3-hydroxy-5-methyloxolan-2-yl)methoxy-(2-isocyanoethoxy)phosphoryl]oxy-5-methyloxolan-2-yl]methyl 2-isocyanoethyl phosphate

C25H42N2O12P2 — CID 158467306

IUPAC(2-ethyl-5-methyloxolan-3-yl) [3-[(3-hydroxy-5-methyloxolan-2-yl)methoxy-(2-isocyanoethoxy)phosphoryl]oxy-5-methyloxolan-2-yl]methyl 2-isocyanoethyl phosphate
SMILES[C-]#[N+]CCOP(=O)(OCC1OC(C)CC1OP(=O)(OCC[N+]#[C-])OCC1OC(C)CC1O)OC1CC(C)OC1CC
InChIInChI=1S/C25H42N2O12P2/c1-7-21-22(13-18(3)35-21)38-41(30,32-11-9-27-6)34-16-25-23(14-19(4)37-25)39-40(29,31-10-8-26-5)33-15-24-20(28)12-17(2)36-24/h17-25,28H,7-16H2,1-4H3
InChIKeyHFXLHQNRLIUKFN-UHFFFAOYSA-N
MW624.56 g/mol
LogP4.18
Rot. Bonds17

About (2-ethyl-5-methyloxolan-3-yl) [3-[(3-hydroxy-5-methyloxolan-2-yl)methoxy-(2-isocyanoethoxy)phosphoryl]oxy-5-methyloxolan-2-yl]methyl 2-isocyanoethyl phosphate

(2-ethyl-5-methyloxolan-3-yl) [3-[(3-hydroxy-5-methyloxolan-2-yl)methoxy-(2-isocyanoethoxy)phosphoryl]oxy-5-methyloxolan-2-yl]methyl 2-isocyanoethyl phosphate (PubChem CID 158467306) has the molecular formula C25H42N2O12P2 and a molecular weight of 624.56 g/mol. Its IUPAC name is (2-ethyl-5-methyloxolan-3-yl) [3-[(3-hydroxy-5-methyloxolan-2-yl)methoxy-(2-isocyanoethoxy)phosphoryl]oxy-5-methyloxolan-2-yl]methyl 2-isocyanoethyl phosphate.

Molecular Properties

Compound Name(2-ethyl-5-methyloxolan-3-yl) [3-[(3-hydroxy-5-methyloxolan-2-yl)methoxy-(2-isocyanoethoxy)phosphoryl]oxy-5-methyloxolan-2-yl]methyl 2-isocyanoethyl phosphate
PubChem CID158467306
Molecular FormulaC25H42N2O12P2
Molecular Weight624.56 g/mol
Exact Mass624.22
IUPAC Name(2-ethyl-5-methyloxolan-3-yl) [3-[(3-hydroxy-5-methyloxolan-2-yl)methoxy-(2-isocyanoethoxy)phosphoryl]oxy-5-methyloxolan-2-yl]methyl 2-isocyanoethyl phosphate
SMILES[C-]#[N+]CCOP(=O)(OCC1OC(C)CC1OP(=O)(OCC[N+]#[C-])OCC1OC(C)CC1O)OC1CC(C)OC1CC
InChIInChI=1S/C25H42N2O12P2/c1-7-21-22(13-18(3)35-21)38-41(30,32-11-9-27-6)34-16-25-23(14-19(4)37-25)39-40(29,31-10-8-26-5)33-15-24-20(28)12-17(2)36-24/h17-25,28H,7-16H2,1-4H3
InChIKeyHFXLHQNRLIUKFN-UHFFFAOYSA-N
XLogP4.18
TPSA146.16 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.56
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(2-ethyl-5-methyloxolan-3-yl) [3-[(3-methoxy-5-methyloxolan-2-yl)methoxy-propoxyphosphoryl]oxy-5-methyloxolan-2-yl]methyl propyl phosphate
CID 58831606
(3-hydroxy-5-methyloxolan-2-yl)methyl dihydrogen phosphate
CID 23594182
(2-ethyl-5-sulfanyloxolan-3-yl) (3-methoxy-5-methyloxolan-2-yl)methyl methyl phosphate
CID 123943498
CID 123377668
CID 123377668
CID 21020100
CID 21020100
2-[[hydroxy-[2-(hydroxymethyl)-5-methyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-methyloxolan-3-ol
CID 22894604
(2R,3S)-2-ethyl-5-methyloxolan-3-ol
CID 174181244
2-[[[2-(hydroxymethyl)-5-methyloxolan-3-yl]oxy-oxidophosphinothioyl]oxymethyl]-5-methyloxolan-3-ol
CID 22894603
[(2R,5S)-2-[[butoxy(hydroxy)phosphoryl]oxymethyl]-5-methyloxolan-3-yl] butyl hydrogen phosphate
CID 163761070
[2-[[2-isocyanoethoxy-[2-(methoxymethyl)-5-methyloxolan-3-yl]oxyphosphinothioyl]oxymethyl]-5-methyloxolan-3-yl] 4-(methylamino)-4-oxobutanoate
CID 59109694
[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-benzamido-5-methyl-2-oxopyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-(2-isocyanoethoxy)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl [(2R,3S,5R)-2-ethyl-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] 2-isocyanoethyl phosphate
CID 167615518
(2S,5R)-2-ethyl-5-methyloxolan-3-ol;hydrate
CID 91272276

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-5-methyloxolan-3-yl) [3-[(3-hydroxy-5-methyloxolan-2-yl)methoxy-(2-isocyanoethoxy)phosphoryl]oxy-5-methyloxolan-2-yl]methyl 2-isocyanoethyl phosphate?
The IUPAC name of (2-ethyl-5-methyloxolan-3-yl) [3-[(3-hydroxy-5-methyloxolan-2-yl)methoxy-(2-isocyanoethoxy)phosphoryl]oxy-5-methyloxolan-2-yl]methyl 2-isocyanoethyl phosphate (CID 158467306) is (2-ethyl-5-methyloxolan-3-yl) [3-[(3-hydroxy-5-methyloxolan-2-yl)methoxy-(2-isocyanoethoxy)phosphoryl]oxy-5-methyloxolan-2-yl]methyl 2-isocyanoethyl phosphate.
What is the SMILES notation for (2-ethyl-5-methyloxolan-3-yl) [3-[(3-hydroxy-5-methyloxolan-2-yl)methoxy-(2-isocyanoethoxy)phosphoryl]oxy-5-methyloxolan-2-yl]methyl 2-isocyanoethyl phosphate?
The canonical SMILES for (2-ethyl-5-methyloxolan-3-yl) [3-[(3-hydroxy-5-methyloxolan-2-yl)methoxy-(2-isocyanoethoxy)phosphoryl]oxy-5-methyloxolan-2-yl]methyl 2-isocyanoethyl phosphate is [C-]#[N+]CCOP(=O)(OCC1OC(C)CC1OP(=O)(OCC[N+]#[C-])OCC1OC(C)CC1O)OC1CC(C)OC1CC.
What is the InChIKey of (2-ethyl-5-methyloxolan-3-yl) [3-[(3-hydroxy-5-methyloxolan-2-yl)methoxy-(2-isocyanoethoxy)phosphoryl]oxy-5-methyloxolan-2-yl]methyl 2-isocyanoethyl phosphate?
The InChIKey is HFXLHQNRLIUKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42N2O12P2/c1-7-21-22(13-18(3)35-21)38-41(30,32-11-9-27-6)34-16-25-23(14-19(4)37-25)39-40(29,31-10-8-26-5)33-15-24-20(28)12-17(2)36-24/h17-25,28H,7-16H2,1-4H3.
What are the key properties of (2-ethyl-5-methyloxolan-3-yl) [3-[(3-hydroxy-5-methyloxolan-2-yl)methoxy-(2-isocyanoethoxy)phosphoryl]oxy-5-methyloxolan-2-yl]methyl 2-isocyanoethyl phosphate?
(2-ethyl-5-methyloxolan-3-yl) [3-[(3-hydroxy-5-methyloxolan-2-yl)methoxy-(2-isocyanoethoxy)phosphoryl]oxy-5-methyloxolan-2-yl]methyl 2-isocyanoethyl phosphate has a molecular weight of 624.56 g/mol, XLogP of 4.18, 17 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-5-methyloxolan-3-yl) [3-[(3-hydroxy-5-methyloxolan-2-yl)methoxy-(2-isocyanoethoxy)phosphoryl]oxy-5-methyloxolan-2-yl]methyl 2-isocyanoethyl phosphate is sourced from PubChem (CID 158467306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).