7-[(3aS,4S,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine

C41H40N4O5 — CID 11814401

IUPAC7-[(3aS,4S,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)O[C@H]2c1cn(COCc2ccccc2)c2c(N)ncnc12
InChIInChI=1S/C41H40N4O5/c1-40(2)49-37-33(25-47-41(29-17-9-4-10-18-29,30-19-11-5-12-20-30)31-21-13-6-14-22-31)48-36(38(37)50-40)32-23-45(35-34(32)43-26-44-39(35)42)27-46-24-28-15-7-3-8-16-28/h3-23,26,33,36-38H,24-25,27H2,1-2H3,(H2,42,43,44)/t33-,36+,37-,38+/m1/s1
InChIKeyFWHOGHPQGOTQAJ-FJWQMDKSSA-N
MW668.79 g/mol
LogP7.16
Rot. Bonds11

About 7-[(3aS,4S,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine

7-[(3aS,4S,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine (PubChem CID 11814401) has the molecular formula C41H40N4O5 and a molecular weight of 668.79 g/mol. Its IUPAC name is 7-[(3aS,4S,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-[(3aS,4S,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine
PubChem CID11814401
Molecular FormulaC41H40N4O5
Molecular Weight668.79 g/mol
Exact Mass668.30
IUPAC Name7-[(3aS,4S,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)O[C@H]2c1cn(COCc2ccccc2)c2c(N)ncnc12
InChIInChI=1S/C41H40N4O5/c1-40(2)49-37-33(25-47-41(29-17-9-4-10-18-29,30-19-11-5-12-20-30)31-21-13-6-14-22-31)48-36(38(37)50-40)32-23-45(35-34(32)43-26-44-39(35)42)27-46-24-28-15-7-3-8-16-28/h3-23,26,33,36-38H,24-25,27H2,1-2H3,(H2,42,43,44)/t33-,36+,37-,38+/m1/s1
InChIKeyFWHOGHPQGOTQAJ-FJWQMDKSSA-N
XLogP7.16
TPSA102.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.79
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze 7-[(3aS,4S,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine with MolForge

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Related Compounds

9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-iodopurin-6-amine
CID 10794610
7-[(3aS,4S,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
CID 135610491
(3aR,4S,6R,6aR)-4-(bromomethyl)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 134931390
(2S,3R,4S,5R)-2-(4-amino-5-benzylpyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11428246
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
9-[(3aR,4S,6S,6aS)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-purin-6-one
CID 136811101
2-[(3aS,4S,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-aminoprop-2-enamide
CID 70603323
4-[[(3aR,4R,6aS)-2,2-dimethyl-4-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-6-chloro-2-methylpyrimidine
CID 134931384
9-[(1S,2R,4R,5S)-4-(trityloxymethyl)-3,6-dioxabicyclo[3.1.0]hexan-2-yl]purin-6-amine
CID 10278142
(3aR,4S,6R,6aS)-4-ethenyl-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole
CID 134852419
(3aR,5R,6R)-2,2-dimethyl-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 155766260
ethyl 3-[(3aR,6S,6aS)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-4-hydroxy-1H-pyrazole-5-carboxylate
CID 170902511

Frequently Asked Questions

What is the IUPAC name of 7-[(3aS,4S,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of 7-[(3aS,4S,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine (CID 11814401) is 7-[(3aS,4S,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 7-[(3aS,4S,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 7-[(3aS,4S,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine is CC1(C)O[C@@H]2[C@H](O1)[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)O[C@H]2c1cn(COCc2ccccc2)c2c(N)ncnc12.
What is the InChIKey of 7-[(3aS,4S,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine?
The InChIKey is FWHOGHPQGOTQAJ-FJWQMDKSSA-N. The full InChI is InChI=1S/C41H40N4O5/c1-40(2)49-37-33(25-47-41(29-17-9-4-10-18-29,30-19-11-5-12-20-30)31-21-13-6-14-22-31)48-36(38(37)50-40)32-23-45(35-34(32)43-26-44-39(35)42)27-46-24-28-15-7-3-8-16-28/h3-23,26,33,36-38H,24-25,27H2,1-2H3,(H2,42,43,44)/t33-,36+,37-,38+/m1/s1.
What are the key properties of 7-[(3aS,4S,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine?
7-[(3aS,4S,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine has a molecular weight of 668.79 g/mol, XLogP of 7.16, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(3aS,4S,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-5-(phenylmethoxymethyl)pyrrolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 11814401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).