tert-butyl (3aR,4R,6S,6aS)-4-[deuterio(hydroxy)methyl]-6-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

C28H36N4O7 — CID 11145972

IUPACtert-butyl (3aR,4R,6S,6aS)-4-[deuterio(hydroxy)methyl]-6-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILES[2H]C(O)[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](c2cn(COCc3ccccc3)c3c(OC)ncnc23)N1C(=O)OC(C)(C)C
InChIInChI=1S/C28H36N4O7/c1-27(2,3)39-26(34)32-19(13-33)23-24(38-28(4,5)37-23)21(32)18-12-31(16-36-14-17-10-8-7-9-11-17)22-20(18)29-15-30-25(22)35-6/h7-12,15,19,21,23-24,33H,13-14,16H2,1-6H3/t19-,21+,23-,24+/m1/s1/i13D/t13?,19-,21+,23-,24+
InChIKeyWILPAWXCNFROGY-ZAOXKFMRSA-N
MW541.62 g/mol
LogP3.79
Rot. Bonds7

About tert-butyl (3aR,4R,6S,6aS)-4-[deuterio(hydroxy)methyl]-6-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate

tert-butyl (3aR,4R,6S,6aS)-4-[deuterio(hydroxy)methyl]-6-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (PubChem CID 11145972) has the molecular formula C28H36N4O7 and a molecular weight of 541.62 g/mol. Its IUPAC name is tert-butyl (3aR,4R,6S,6aS)-4-[deuterio(hydroxy)methyl]-6-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,4R,6S,6aS)-4-[deuterio(hydroxy)methyl]-6-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
PubChem CID11145972
Molecular FormulaC28H36N4O7
Molecular Weight541.62 g/mol
Exact Mass541.26
IUPAC Nametert-butyl (3aR,4R,6S,6aS)-4-[deuterio(hydroxy)methyl]-6-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
SMILES[2H]C(O)[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](c2cn(COCc3ccccc3)c3c(OC)ncnc23)N1C(=O)OC(C)(C)C
InChIInChI=1S/C28H36N4O7/c1-27(2,3)39-26(34)32-19(13-33)23-24(38-28(4,5)37-23)21(32)18-12-31(16-36-14-17-10-8-7-9-11-17)22-20(18)29-15-30-25(22)35-6/h7-12,15,19,21,23-24,33H,13-14,16H2,1-6H3/t19-,21+,23-,24+/m1/s1/i13D/t13?,19-,21+,23-,24+
InChIKeyWILPAWXCNFROGY-ZAOXKFMRSA-N
XLogP3.79
TPSA117.40 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.62
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (3aR,4R,6S,6aS)-4-[deuterio(hydroxy)methyl]-6-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3aS,4S,6R,6aR)-4-(2-amino-6-oxo-1H-pyrimidin-5-yl)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 90158115
tert-butyl (3aS,4S,6R,6aR)-4-(2-hydroxy-6-oxo-1H-pyridin-3-yl)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 130443413
(1S,2R,3R,5S)-3-(hydroxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentane-1,2-diol
CID 118446192
2-(hydroxymethyl)-2-[[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-methylamino]propane-1,3-diol
CID 67024006
bis(7-[(3aS,4S,6S,6aR)-6-ethyl-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidine);tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;chloro-[chloro-di(propan-2-yl)silyl]oxy-di(propan-2-yl)silane;(1S,2R,3R,5S)-3-[di(propan-2-yl)silyloxymethyl]-2-[hydroxy-di(propan-2-yl)silyl]oxy-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentan-1-ol;(1R,2R,3R,5S)-3-[di(propan-2-yl)silyloxymethyl]-2-[hydroxy-di(propan-2-yl)silyl]oxy-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentan-1-ol;(1S,2R,3R,5S)-3-(hydroxymethyl)-5-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentane-1,2-diol;methanol;hydrochloride
CID 162028510
1-O-benzyl 2-O-ethyl 4-[(3aS,4S,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-3-aminopyrrole-1,2-dicarboxylate
CID 170851385
(1R,2S,3S,5S)-5-ethyl-2-[(4-methoxyphenyl)methoxy]-3-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]cyclopentan-1-ol
CID 158014831
tert-butyl (4R)-4-[(4R)-5-[hydroxy-[5-(phenylmethoxymethyl)-4-(phosphanylphosphanylideneamino)pyrrolo[3,2-d]pyrimidin-7-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 129118101
tert-butyl 2,2-dimethyl-4-[3-[(2-methylpropan-2-yl)oxymethoxy]-3-oxoprop-1-en-2-yl]-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 90157517
tert-butyl (3aS,4S,6R,6aR)-6-(3-ethoxy-3-oxopropyl)-2,2-dimethyl-4-phenyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 56934619
7-[(3aS,4S,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyrrol-4-yl]-N,N-bis[(4-methoxyphenyl)methyl]-4-phenylmethoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-2-amine
CID 101343033
tert-butyl (3aR,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
CID 11337024

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,4R,6S,6aS)-4-[deuterio(hydroxy)methyl]-6-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aR,4R,6S,6aS)-4-[deuterio(hydroxy)methyl]-6-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate (CID 11145972) is tert-butyl (3aR,4R,6S,6aS)-4-[deuterio(hydroxy)methyl]-6-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aR,4R,6S,6aS)-4-[deuterio(hydroxy)methyl]-6-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aR,4R,6S,6aS)-4-[deuterio(hydroxy)methyl]-6-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is [2H]C(O)[C@@H]1[C@H]2OC(C)(C)O[C@H]2[C@H](c2cn(COCc3ccccc3)c3c(OC)ncnc23)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3aR,4R,6S,6aS)-4-[deuterio(hydroxy)methyl]-6-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
The InChIKey is WILPAWXCNFROGY-ZAOXKFMRSA-N. The full InChI is InChI=1S/C28H36N4O7/c1-27(2,3)39-26(34)32-19(13-33)23-24(38-28(4,5)37-23)21(32)18-12-31(16-36-14-17-10-8-7-9-11-17)22-20(18)29-15-30-25(22)35-6/h7-12,15,19,21,23-24,33H,13-14,16H2,1-6H3/t19-,21+,23-,24+/m1/s1/i13D/t13?,19-,21+,23-,24+.
What are the key properties of tert-butyl (3aR,4R,6S,6aS)-4-[deuterio(hydroxy)methyl]-6-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate?
tert-butyl (3aR,4R,6S,6aS)-4-[deuterio(hydroxy)methyl]-6-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate has a molecular weight of 541.62 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,4R,6S,6aS)-4-[deuterio(hydroxy)methyl]-6-[4-methoxy-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-7-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate is sourced from PubChem (CID 11145972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).