1-[(2R,5R)-3-(2-aminoethoxy)-5-ethyl-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;2-cyanoethyl N-[2-[(2R,5R)-5-ethyl-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethyl]carbamate

C30H45N7O12 — CID 162119687

IUPAC1-[(2R,5R)-3-(2-aminoethoxy)-5-ethyl-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;2-cyanoethyl N-[2-[(2R,5R)-5-ethyl-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethyl]carbamate
SMILESCC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C(OCCN)C1O.CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C(OCCNC(=O)OCCC#N)C1O
InChIInChI=1S/C17H24N4O7.C13H21N3O5/c1-3-11-12(22)13(26-8-6-19-17(25)27-7-4-5-18)15(28-11)21-9-10(2)14(23)20-16(21)24;1-3-8-9(17)10(20-5-4-14)12(21-8)16-6-7(2)11(18)15-13(16)19/h9,11-13,15,22H,3-4,6-8H2,1-2H3,(H,19,25)(H,20,23,24);6,8-10,12,17H,3-5,14H2,1-2H3,(H,15,18,19)/t11-,12?,13?,15-;8-,9?,10?,12-/m11/s1
InChIKeyZHFWYIWYNAUXEC-UXFHRFAPSA-N
MW695.73 g/mol
LogP-1.60
Rot. Bonds13

About 1-[(2R,5R)-3-(2-aminoethoxy)-5-ethyl-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;2-cyanoethyl N-[2-[(2R,5R)-5-ethyl-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethyl]carbamate

1-[(2R,5R)-3-(2-aminoethoxy)-5-ethyl-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;2-cyanoethyl N-[2-[(2R,5R)-5-ethyl-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethyl]carbamate (PubChem CID 162119687) has the molecular formula C30H45N7O12 and a molecular weight of 695.73 g/mol. Its IUPAC name is 1-[(2R,5R)-3-(2-aminoethoxy)-5-ethyl-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;2-cyanoethyl N-[2-[(2R,5R)-5-ethyl-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethyl]carbamate.

Molecular Properties

Compound Name1-[(2R,5R)-3-(2-aminoethoxy)-5-ethyl-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;2-cyanoethyl N-[2-[(2R,5R)-5-ethyl-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethyl]carbamate
PubChem CID162119687
Molecular FormulaC30H45N7O12
Molecular Weight695.73 g/mol
Exact Mass695.31
IUPAC Name1-[(2R,5R)-3-(2-aminoethoxy)-5-ethyl-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;2-cyanoethyl N-[2-[(2R,5R)-5-ethyl-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethyl]carbamate
SMILESCC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C(OCCN)C1O.CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C(OCCNC(=O)OCCC#N)C1O
InChIInChI=1S/C17H24N4O7.C13H21N3O5/c1-3-11-12(22)13(26-8-6-19-17(25)27-7-4-5-18)15(28-11)21-9-10(2)14(23)20-16(21)24;1-3-8-9(17)10(20-5-4-14)12(21-8)16-6-7(2)11(18)15-13(16)19/h9,11-13,15,22H,3-4,6-8H2,1-2H3,(H,19,25)(H,20,23,24);6,8-10,12,17H,3-5,14H2,1-2H3,(H,15,18,19)/t11-,12?,13?,15-;8-,9?,10?,12-/m11/s1
InChIKeyZHFWYIWYNAUXEC-UXFHRFAPSA-N
XLogP-1.60
TPSA275.24 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500695.73
LogP ≤ 5-1.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1-[(2R,5R)-3-(2-aminoethoxy)-5-ethyl-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;2-cyanoethyl N-[2-[(2R,5R)-5-ethyl-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethyl]carbamate with MolForge

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Related Compounds

1-[(2R,3R,4R,5R)-5-[(1S)-1-deuterioethyl]-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 88880674
1-[(2R,3R,4R,5S)-4-hydroxy-5-(hydroxymethyl)-3-(2-methoxyethoxy)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 98008852
1-[5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 155887099
1-[(2R,3R,4R,5R)-3-(2-ethoxyethoxy)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 69253780
5-tert-butyl-1-[5-ethyl-4-hydroxy-3-(2-methoxyethoxy)oxolan-2-yl]pyrimidine-2,4-dione
CID 91284540
1-[3-hydroxy-4-(2-methoxyethoxy)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]propan-2-yl acetate
CID 123783861
amino-[[(2R,3R,4R,5R)-4-(2-cyanoethoxy)-5-(2,4-dioxo-5-prop-1-ynylpyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy]-oxophosphanium
CID 177499872
1-[(2R,3R,4R,5R)-3-[2-(dimethylamino)propoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 20679384
3-[ethyl-[2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyphosphanyl]oxypropanenitrile
CID 91426328
3-[(2R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxypropanenitrile
CID 69164526
1-[(2R,3R,4R,5R)-3-[2-(diethylaminooxy)ethoxy]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methylpyrimidine-2,4-dione;N,N-diethylethanamine;trihydrofluoride
CID 159670527
[(2R,3R,4R,5R)-4-(ethoxymethoxy)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 4-oxopentanoate
CID 101268241

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-3-(2-aminoethoxy)-5-ethyl-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;2-cyanoethyl N-[2-[(2R,5R)-5-ethyl-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethyl]carbamate?
The IUPAC name of 1-[(2R,5R)-3-(2-aminoethoxy)-5-ethyl-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;2-cyanoethyl N-[2-[(2R,5R)-5-ethyl-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethyl]carbamate (CID 162119687) is 1-[(2R,5R)-3-(2-aminoethoxy)-5-ethyl-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;2-cyanoethyl N-[2-[(2R,5R)-5-ethyl-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethyl]carbamate.
What is the SMILES notation for 1-[(2R,5R)-3-(2-aminoethoxy)-5-ethyl-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;2-cyanoethyl N-[2-[(2R,5R)-5-ethyl-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethyl]carbamate?
The canonical SMILES for 1-[(2R,5R)-3-(2-aminoethoxy)-5-ethyl-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;2-cyanoethyl N-[2-[(2R,5R)-5-ethyl-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethyl]carbamate is CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C(OCCN)C1O.CC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C(OCCNC(=O)OCCC#N)C1O.
What is the InChIKey of 1-[(2R,5R)-3-(2-aminoethoxy)-5-ethyl-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;2-cyanoethyl N-[2-[(2R,5R)-5-ethyl-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethyl]carbamate?
The InChIKey is ZHFWYIWYNAUXEC-UXFHRFAPSA-N. The full InChI is InChI=1S/C17H24N4O7.C13H21N3O5/c1-3-11-12(22)13(26-8-6-19-17(25)27-7-4-5-18)15(28-11)21-9-10(2)14(23)20-16(21)24;1-3-8-9(17)10(20-5-4-14)12(21-8)16-6-7(2)11(18)15-13(16)19/h9,11-13,15,22H,3-4,6-8H2,1-2H3,(H,19,25)(H,20,23,24);6,8-10,12,17H,3-5,14H2,1-2H3,(H,15,18,19)/t11-,12?,13?,15-;8-,9?,10?,12-/m11/s1.
What are the key properties of 1-[(2R,5R)-3-(2-aminoethoxy)-5-ethyl-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;2-cyanoethyl N-[2-[(2R,5R)-5-ethyl-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethyl]carbamate?
1-[(2R,5R)-3-(2-aminoethoxy)-5-ethyl-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;2-cyanoethyl N-[2-[(2R,5R)-5-ethyl-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethyl]carbamate has a molecular weight of 695.73 g/mol, XLogP of -1.60, 13 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,5R)-3-(2-aminoethoxy)-5-ethyl-4-hydroxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione;2-cyanoethyl N-[2-[(2R,5R)-5-ethyl-4-hydroxy-2-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxyethyl]carbamate is sourced from PubChem (CID 162119687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).