methyl 2-[(Z)-4-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]but-2-enoxy]-2-dimethoxyphosphanylacetate

C19H27ClN5O7P — CID 144963159

IUPACmethyl 2-[(Z)-4-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]but-2-enoxy]-2-dimethoxyphosphanylacetate
SMILESCOC(=O)C(OC/C=C\Cn1cnc2c(Cl)nc(NC(=O)OC(C)(C)C)nc21)P(OC)OC
InChIInChI=1S/C19H27ClN5O7P/c1-19(2,3)32-18(27)24-17-22-13(20)12-14(23-17)25(11-21-12)9-7-8-10-31-16(15(26)28-4)33(29-5)30-6/h7-8,11,16H,9-10H2,1-6H3,(H,22,23,24,27)/b8-7-
InChIKeyQQJHBLSOYLPBTR-FPLPWBNLSA-N
MW503.88 g/mol
LogP3.50
Rot. Bonds10

About methyl 2-[(Z)-4-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]but-2-enoxy]-2-dimethoxyphosphanylacetate

methyl 2-[(Z)-4-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]but-2-enoxy]-2-dimethoxyphosphanylacetate (PubChem CID 144963159) has the molecular formula C19H27ClN5O7P and a molecular weight of 503.88 g/mol. Its IUPAC name is methyl 2-[(Z)-4-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]but-2-enoxy]-2-dimethoxyphosphanylacetate.

Molecular Properties

Compound Namemethyl 2-[(Z)-4-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]but-2-enoxy]-2-dimethoxyphosphanylacetate
PubChem CID144963159
Molecular FormulaC19H27ClN5O7P
Molecular Weight503.88 g/mol
Exact Mass503.13
IUPAC Namemethyl 2-[(Z)-4-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]but-2-enoxy]-2-dimethoxyphosphanylacetate
SMILESCOC(=O)C(OC/C=C\Cn1cnc2c(Cl)nc(NC(=O)OC(C)(C)C)nc21)P(OC)OC
InChIInChI=1S/C19H27ClN5O7P/c1-19(2,3)32-18(27)24-17-22-13(20)12-14(23-17)25(11-21-12)9-7-8-10-31-16(15(26)28-4)33(29-5)30-6/h7-8,11,16H,9-10H2,1-6H3,(H,22,23,24,27)/b8-7-
InChIKeyQQJHBLSOYLPBTR-FPLPWBNLSA-N
XLogP3.50
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.88
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze methyl 2-[(Z)-4-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]but-2-enoxy]-2-dimethoxyphosphanylacetate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl N-[9-[3-[tert-butyl(dimethyl)silyl]oxypropyl]-6-chloropurin-2-yl]carbamate
CID 101468067
tert-butyl N-[6-chloro-9-[1-(6-methyl-1,3-dioxan-4-yl)but-3-en-2-yl]purin-2-yl]carbamate
CID 123337833
tert-butyl 3-(2-benzamido-6-chloropurin-9-yl)propanoate
CID 10501256
2-[[2-[6-chloro-2-(2-methylpropanoylamino)purin-9-yl]acetyl]-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]acetic acid
CID 11249009
2-[(Z)-4-(6-aminopurin-9-yl)but-2-enoxy]-2-phosphonoacetic acid;methyl 2-[(Z)-4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]but-2-enoxy]-2-dimethylphosphorylacetate
CID 162203143
tert-butyl N-[(2R,3R,4R,5R)-5-[6-chloro-2-(2-methylpropanoylamino)purin-9-yl]-2-ethyl-4-prop-2-enoxyoxolan-3-yl]carbamate
CID 159569390
tert-butyl N-[(2R)-2-[[2-(2-amino-6-chloropurin-9-yl)acetyl]amino]-3-[tert-butyl(dimethyl)silyl]oxypropyl]carbamate
CID 46910444
ethyl 2-[6-amino-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]purin-9-yl]acetate
CID 66743097
[(Z)-5-(2-amino-6-chloropurin-9-yl)pent-3-enyl]phosphonic acid
CID 88548050
2-[2,6-bis[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]purin-9-yl]acetic acid
CID 178038466
2-[(6-chloro-9-methylpurin-2-yl)amino]acetamide
CID 59476525
tert-butyl 6-chloro-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purine-9-carboxylate
CID 138756526

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(Z)-4-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]but-2-enoxy]-2-dimethoxyphosphanylacetate?
The IUPAC name of methyl 2-[(Z)-4-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]but-2-enoxy]-2-dimethoxyphosphanylacetate (CID 144963159) is methyl 2-[(Z)-4-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]but-2-enoxy]-2-dimethoxyphosphanylacetate.
What is the SMILES notation for methyl 2-[(Z)-4-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]but-2-enoxy]-2-dimethoxyphosphanylacetate?
The canonical SMILES for methyl 2-[(Z)-4-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]but-2-enoxy]-2-dimethoxyphosphanylacetate is COC(=O)C(OC/C=C\Cn1cnc2c(Cl)nc(NC(=O)OC(C)(C)C)nc21)P(OC)OC.
What is the InChIKey of methyl 2-[(Z)-4-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]but-2-enoxy]-2-dimethoxyphosphanylacetate?
The InChIKey is QQJHBLSOYLPBTR-FPLPWBNLSA-N. The full InChI is InChI=1S/C19H27ClN5O7P/c1-19(2,3)32-18(27)24-17-22-13(20)12-14(23-17)25(11-21-12)9-7-8-10-31-16(15(26)28-4)33(29-5)30-6/h7-8,11,16H,9-10H2,1-6H3,(H,22,23,24,27)/b8-7-.
What are the key properties of methyl 2-[(Z)-4-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]but-2-enoxy]-2-dimethoxyphosphanylacetate?
methyl 2-[(Z)-4-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]but-2-enoxy]-2-dimethoxyphosphanylacetate has a molecular weight of 503.88 g/mol, XLogP of 3.50, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(Z)-4-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]but-2-enoxy]-2-dimethoxyphosphanylacetate is sourced from PubChem (CID 144963159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).