9-(2-aminoethoxy)-3-[(2R,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one;(2R,5S)-2-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-5-(methoxymethyl)-4-(methylamino)oxolan-3-ol;1-[(2R,3R,4R,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-5-[3-(2-hydroxyethoxy)prop-1-ynyl]-4-methylpyrimidin-2-one;methane

C52H80N10O16 — CID 159277786

IUPAC9-(2-aminoethoxy)-3-[(2R,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one;(2R,5S)-2-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-5-(methoxymethyl)-4-(methylamino)oxolan-3-ol;1-[(2R,3R,4R,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-5-[3-(2-hydroxyethoxy)prop-1-ynyl]-4-methylpyrimidin-2-one;methane
SMILESC.C.C=C1N=C(N)C(C)=CN1[C@@H]1O[C@H](COC)C(NC)C1O.COC[C@H]1O[C@@H](n2cc(C#CCOCCO)c(C)nc2=O)[C@H](OC)[C@@H]1OC.COC[C@H]1O[C@@H](n2cc3c(nc2=O)Nc2c(OCCN)cccc2O3)CC1OC
InChIInChI=1S/C19H24N4O6.C18H26N2O7.C13H22N4O3.2CH4/c1-25-10-15-13(26-2)8-16(29-15)23-9-14-18(22-19(23)24)21-17-11(27-7-6-20)4-3-5-12(17)28-14;1-12-13(6-5-8-26-9-7-21)10-20(18(22)19-12)17-16(25-4)15(24-3)14(27-17)11-23-2;1-7-5-17(8(2)16-12(7)14)13-11(18)10(15-3)9(20-13)6-19-4;;/h3-5,9,13,15-16H,6-8,10,20H2,1-2H3,(H,21,22,24);10,14-17,21H,7-9,11H2,1-4H3;5,9-11,13,15,18H,2,6H2,1,3-4H3,(H2,14,16);2*1H4/t13?,15-,16-;14-,15-,16-,17-;9-,10?,11?,13-;;/m111../s1
InChIKeyKYNKMCXLQGZMIZ-ZGQRHZLKSA-N
MW1101.27 g/mol
LogP1.49
Rot. Bonds19

About 9-(2-aminoethoxy)-3-[(2R,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one;(2R,5S)-2-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-5-(methoxymethyl)-4-(methylamino)oxolan-3-ol;1-[(2R,3R,4R,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-5-[3-(2-hydroxyethoxy)prop-1-ynyl]-4-methylpyrimidin-2-one;methane

9-(2-aminoethoxy)-3-[(2R,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one;(2R,5S)-2-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-5-(methoxymethyl)-4-(methylamino)oxolan-3-ol;1-[(2R,3R,4R,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-5-[3-(2-hydroxyethoxy)prop-1-ynyl]-4-methylpyrimidin-2-one;methane (PubChem CID 159277786) has the molecular formula C52H80N10O16 and a molecular weight of 1101.27 g/mol. Its IUPAC name is 9-(2-aminoethoxy)-3-[(2R,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one;(2R,5S)-2-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-5-(methoxymethyl)-4-(methylamino)oxolan-3-ol;1-[(2R,3R,4R,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-5-[3-(2-hydroxyethoxy)prop-1-ynyl]-4-methylpyrimidin-2-one;methane.

Molecular Properties

Compound Name9-(2-aminoethoxy)-3-[(2R,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one;(2R,5S)-2-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-5-(methoxymethyl)-4-(methylamino)oxolan-3-ol;1-[(2R,3R,4R,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-5-[3-(2-hydroxyethoxy)prop-1-ynyl]-4-methylpyrimidin-2-one;methane
PubChem CID159277786
Molecular FormulaC52H80N10O16
Molecular Weight1101.27 g/mol
Exact Mass1100.58
IUPAC Name9-(2-aminoethoxy)-3-[(2R,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one;(2R,5S)-2-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-5-(methoxymethyl)-4-(methylamino)oxolan-3-ol;1-[(2R,3R,4R,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-5-[3-(2-hydroxyethoxy)prop-1-ynyl]-4-methylpyrimidin-2-one;methane
SMILESC.C.C=C1N=C(N)C(C)=CN1[C@@H]1O[C@H](COC)C(NC)C1O.COC[C@H]1O[C@@H](n2cc(C#CCOCCO)c(C)nc2=O)[C@H](OC)[C@@H]1OC.COC[C@H]1O[C@@H](n2cc3c(nc2=O)Nc2c(OCCN)cccc2O3)CC1OC
InChIInChI=1S/C19H24N4O6.C18H26N2O7.C13H22N4O3.2CH4/c1-25-10-15-13(26-2)8-16(29-15)23-9-14-18(22-19(23)24)21-17-11(27-7-6-20)4-3-5-12(17)28-14;1-12-13(6-5-8-26-9-7-21)10-20(18(22)19-12)17-16(25-4)15(24-3)14(27-17)11-23-2;1-7-5-17(8(2)16-12(7)14)13-11(18)10(15-3)9(20-13)6-19-4;;/h3-5,9,13,15-16H,6-8,10,20H2,1-2H3,(H,21,22,24);10,14-17,21H,7-9,11H2,1-4H3;5,9-11,13,15,18H,2,6H2,1,3-4H3,(H2,14,16);2*1H4/t13?,15-,16-;14-,15-,16-,17-;9-,10?,11?,13-;;/m111../s1
InChIKeyKYNKMCXLQGZMIZ-ZGQRHZLKSA-N
XLogP1.49
TPSA312.70 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds19
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001101.27
LogP ≤ 51.49
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 9-(2-aminoethoxy)-3-[(2R,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one;(2R,5S)-2-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-5-(methoxymethyl)-4-(methylamino)oxolan-3-ol;1-[(2R,3R,4R,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-5-[3-(2-hydroxyethoxy)prop-1-ynyl]-4-methylpyrimidin-2-one;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(2-aminoethoxy)-3-[(2R,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one;(2R,5S)-2-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-5-(methoxymethyl)-4-(methylamino)oxolan-3-ol;1-[(2R,3R,4R,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-5-[3-(2-hydroxyethoxy)prop-1-ynyl]-4-methylpyrimidin-2-one;methane?
The IUPAC name of 9-(2-aminoethoxy)-3-[(2R,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one;(2R,5S)-2-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-5-(methoxymethyl)-4-(methylamino)oxolan-3-ol;1-[(2R,3R,4R,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-5-[3-(2-hydroxyethoxy)prop-1-ynyl]-4-methylpyrimidin-2-one;methane (CID 159277786) is 9-(2-aminoethoxy)-3-[(2R,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one;(2R,5S)-2-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-5-(methoxymethyl)-4-(methylamino)oxolan-3-ol;1-[(2R,3R,4R,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-5-[3-(2-hydroxyethoxy)prop-1-ynyl]-4-methylpyrimidin-2-one;methane.
What is the SMILES notation for 9-(2-aminoethoxy)-3-[(2R,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one;(2R,5S)-2-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-5-(methoxymethyl)-4-(methylamino)oxolan-3-ol;1-[(2R,3R,4R,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-5-[3-(2-hydroxyethoxy)prop-1-ynyl]-4-methylpyrimidin-2-one;methane?
The canonical SMILES for 9-(2-aminoethoxy)-3-[(2R,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one;(2R,5S)-2-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-5-(methoxymethyl)-4-(methylamino)oxolan-3-ol;1-[(2R,3R,4R,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-5-[3-(2-hydroxyethoxy)prop-1-ynyl]-4-methylpyrimidin-2-one;methane is C.C.C=C1N=C(N)C(C)=CN1[C@@H]1O[C@H](COC)C(NC)C1O.COC[C@H]1O[C@@H](n2cc(C#CCOCCO)c(C)nc2=O)[C@H](OC)[C@@H]1OC.COC[C@H]1O[C@@H](n2cc3c(nc2=O)Nc2c(OCCN)cccc2O3)CC1OC.
What is the InChIKey of 9-(2-aminoethoxy)-3-[(2R,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one;(2R,5S)-2-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-5-(methoxymethyl)-4-(methylamino)oxolan-3-ol;1-[(2R,3R,4R,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-5-[3-(2-hydroxyethoxy)prop-1-ynyl]-4-methylpyrimidin-2-one;methane?
The InChIKey is KYNKMCXLQGZMIZ-ZGQRHZLKSA-N. The full InChI is InChI=1S/C19H24N4O6.C18H26N2O7.C13H22N4O3.2CH4/c1-25-10-15-13(26-2)8-16(29-15)23-9-14-18(22-19(23)24)21-17-11(27-7-6-20)4-3-5-12(17)28-14;1-12-13(6-5-8-26-9-7-21)10-20(18(22)19-12)17-16(25-4)15(24-3)14(27-17)11-23-2;1-7-5-17(8(2)16-12(7)14)13-11(18)10(15-3)9(20-13)6-19-4;;/h3-5,9,13,15-16H,6-8,10,20H2,1-2H3,(H,21,22,24);10,14-17,21H,7-9,11H2,1-4H3;5,9-11,13,15,18H,2,6H2,1,3-4H3,(H2,14,16);2*1H4/t13?,15-,16-;14-,15-,16-,17-;9-,10?,11?,13-;;/m111../s1.
What are the key properties of 9-(2-aminoethoxy)-3-[(2R,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one;(2R,5S)-2-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-5-(methoxymethyl)-4-(methylamino)oxolan-3-ol;1-[(2R,3R,4R,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-5-[3-(2-hydroxyethoxy)prop-1-ynyl]-4-methylpyrimidin-2-one;methane?
9-(2-aminoethoxy)-3-[(2R,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one;(2R,5S)-2-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-5-(methoxymethyl)-4-(methylamino)oxolan-3-ol;1-[(2R,3R,4R,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-5-[3-(2-hydroxyethoxy)prop-1-ynyl]-4-methylpyrimidin-2-one;methane has a molecular weight of 1101.27 g/mol, XLogP of 1.49, 19 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-aminoethoxy)-3-[(2R,5R)-4-methoxy-5-(methoxymethyl)oxolan-2-yl]-10H-pyrimido[5,4-b][1,4]benzoxazin-2-one;(2R,5S)-2-(4-amino-5-methyl-2-methylidenepyrimidin-1-yl)-5-(methoxymethyl)-4-(methylamino)oxolan-3-ol;1-[(2R,3R,4R,5R)-3,4-dimethoxy-5-(methoxymethyl)oxolan-2-yl]-5-[3-(2-hydroxyethoxy)prop-1-ynyl]-4-methylpyrimidin-2-one;methane is sourced from PubChem (CID 159277786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).