ethyl (2R)-2-[[(3aR,4R,6R,6aR)-4-[2-chloro-6-(ethylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphorylpropanoate

C24H37ClN5O9P — CID 126599461

IUPACethyl (2R)-2-[[(3aR,4R,6R,6aR)-4-[2-chloro-6-(ethylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphorylpropanoate
SMILESCCNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO[C@@](C)(C(=O)OCC)P(=O)(OCC)OCC)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C24H37ClN5O9P/c1-8-26-18-15-19(29-22(25)28-18)30(13-27-15)20-17-16(38-23(5,6)39-17)14(37-20)12-34-24(7,21(31)33-9-2)40(32,35-10-3)36-11-4/h13-14,16-17,20H,8-12H2,1-7H3,(H,26,28,29)/t14-,16-,17-,20-,24-/m1/s1
InChIKeyNPZMCHKDNHSAFP-SVZQKWIASA-N
MW606.01 g/mol
LogP3.89
Rot. Bonds13

About ethyl (2R)-2-[[(3aR,4R,6R,6aR)-4-[2-chloro-6-(ethylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphorylpropanoate

ethyl (2R)-2-[[(3aR,4R,6R,6aR)-4-[2-chloro-6-(ethylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphorylpropanoate (PubChem CID 126599461) has the molecular formula C24H37ClN5O9P and a molecular weight of 606.01 g/mol. Its IUPAC name is ethyl (2R)-2-[[(3aR,4R,6R,6aR)-4-[2-chloro-6-(ethylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphorylpropanoate.

Molecular Properties

Compound Nameethyl (2R)-2-[[(3aR,4R,6R,6aR)-4-[2-chloro-6-(ethylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphorylpropanoate
PubChem CID126599461
Molecular FormulaC24H37ClN5O9P
Molecular Weight606.01 g/mol
Exact Mass605.20
IUPAC Nameethyl (2R)-2-[[(3aR,4R,6R,6aR)-4-[2-chloro-6-(ethylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphorylpropanoate
SMILESCCNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO[C@@](C)(C(=O)OCC)P(=O)(OCC)OCC)[C@H]2OC(C)(C)O[C@H]21
InChIInChI=1S/C24H37ClN5O9P/c1-8-26-18-15-19(29-22(25)28-18)30(13-27-15)20-17-16(38-23(5,6)39-17)14(37-20)12-34-24(7,21(31)33-9-2)40(32,35-10-3)36-11-4/h13-14,16-17,20H,8-12H2,1-7H3,(H,26,28,29)/t14-,16-,17-,20-,24-/m1/s1
InChIKeyNPZMCHKDNHSAFP-SVZQKWIASA-N
XLogP3.89
TPSA154.38 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.01
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze ethyl (2R)-2-[[(3aR,4R,6R,6aR)-4-[2-chloro-6-(ethylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphorylpropanoate with MolForge

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Related Compounds

2-[[(2R,3R,4R,5R)-5-[2-chloro-6-(ethylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy]-2-[ethoxy(hydroxy)phosphoryl]propanoic acid
CID 118469692
[(3aR,4R,6R,6aR)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate
CID 86691799
2-[(3aS,4R,6R)-4-[6-(benzylamino)-2-chloropurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]ethylphosphonic acid
CID 158250380
ethyl 2-[[(3aR,4R,6R,6aR)-4-(2-chloro-6-imidazol-1-ylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-dibutoxyphosphorylacetate
CID 118478738
N-[[(3aR,4R,6R,6aR)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-2-diphenoxyphosphoryl-N-methylacetamide
CID 134534202
[1-[[(3aR,4R,6R,6aR)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-(2-methylpropylamino)-2-oxoethyl]phosphonic acid
CID 126569791
[(3aR,4R,6R,6aR)-4-[2-chloro-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 20592053
tert-butyl N-[9-[(3aR,4R,6R,6aR)-6-[[2-(2-acetylhydrazinyl)-1-bis(phenylmethoxy)phosphoryl-2-oxoethoxy]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-chloropurin-6-yl]carbamate
CID 140773136
(3aR,4R,6S,6aS)-4-(6-amino-2-chloropurin-9-yl)-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 14775452
9-[(3aR,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloro-2-methylpurine
CID 90749132
methyl 2-[[(3aR,4R,6R,6aR)-4-[6-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-chloropurin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-phosphorosooxyacetate
CID 126586570
1-[9-[(4R,6R,6aS)-2,2-dimethyl-6-[(2-methylpropan-2-yl)oxymethyl]-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]-N-methylpyrazole-4-carboxamide
CID 122629510

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[(3aR,4R,6R,6aR)-4-[2-chloro-6-(ethylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphorylpropanoate?
The IUPAC name of ethyl (2R)-2-[[(3aR,4R,6R,6aR)-4-[2-chloro-6-(ethylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphorylpropanoate (CID 126599461) is ethyl (2R)-2-[[(3aR,4R,6R,6aR)-4-[2-chloro-6-(ethylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphorylpropanoate.
What is the SMILES notation for ethyl (2R)-2-[[(3aR,4R,6R,6aR)-4-[2-chloro-6-(ethylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphorylpropanoate?
The canonical SMILES for ethyl (2R)-2-[[(3aR,4R,6R,6aR)-4-[2-chloro-6-(ethylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphorylpropanoate is CCNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](CO[C@@](C)(C(=O)OCC)P(=O)(OCC)OCC)[C@H]2OC(C)(C)O[C@H]21.
What is the InChIKey of ethyl (2R)-2-[[(3aR,4R,6R,6aR)-4-[2-chloro-6-(ethylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphorylpropanoate?
The InChIKey is NPZMCHKDNHSAFP-SVZQKWIASA-N. The full InChI is InChI=1S/C24H37ClN5O9P/c1-8-26-18-15-19(29-22(25)28-18)30(13-27-15)20-17-16(38-23(5,6)39-17)14(37-20)12-34-24(7,21(31)33-9-2)40(32,35-10-3)36-11-4/h13-14,16-17,20H,8-12H2,1-7H3,(H,26,28,29)/t14-,16-,17-,20-,24-/m1/s1.
What are the key properties of ethyl (2R)-2-[[(3aR,4R,6R,6aR)-4-[2-chloro-6-(ethylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphorylpropanoate?
ethyl (2R)-2-[[(3aR,4R,6R,6aR)-4-[2-chloro-6-(ethylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphorylpropanoate has a molecular weight of 606.01 g/mol, XLogP of 3.89, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[(3aR,4R,6R,6aR)-4-[2-chloro-6-(ethylamino)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy]-2-diethoxyphosphorylpropanoate is sourced from PubChem (CID 126599461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).