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

C33H32N4O5 — CID 135610491

IUPAC7-[(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
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)O[C@H]2c1c[nH]c2c(=O)[nH]c(N)nc12
InChIInChI=1S/C33H32N4O5/c1-32(2)41-28-24(40-27(29(28)42-32)23-18-35-26-25(23)36-31(34)37-30(26)38)19-39-33(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-18,24,27-29,35H,19H2,1-2H3,(H3,34,36,37,38)/t24-,27+,28-,29+/m1/s1
InChIKeyXKYJSIDDPYJCDV-KULMNKMISA-N
MW564.64 g/mol
LogP4.80
Rot. Bonds7

About 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

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 (PubChem CID 135610491) has the molecular formula C33H32N4O5 and a molecular weight of 564.64 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]-2-amino-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one.

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]-2-amino-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one
PubChem CID135610491
Molecular FormulaC33H32N4O5
Molecular Weight564.64 g/mol
Exact Mass564.24
IUPAC Name7-[(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
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)O[C@H]2c1c[nH]c2c(=O)[nH]c(N)nc12
InChIInChI=1S/C33H32N4O5/c1-32(2)41-28-24(40-27(29(28)42-32)23-18-35-26-25(23)36-31(34)37-30(26)38)19-39-33(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-18,24,27-29,35H,19H2,1-2H3,(H3,34,36,37,38)/t24-,27+,28-,29+/m1/s1
InChIKeyXKYJSIDDPYJCDV-KULMNKMISA-N
XLogP4.80
TPSA124.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.64
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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]-2-amino-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

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
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
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
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
[2-[(3aS,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-3-oxoprop-1-enylidene]azanide
CID 135712955
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
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
3-amino-4-[6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-1H-pyrrole-2-carbonitrile
CID 66825674
(3aR,5R,6R)-2,2-dimethyl-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-ol
CID 155766260
(4S)-4-[[(3aR,5R,6S,6aR)-2,2-dimethyl-5-(trityloxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl]oxy]-3-methylidene-4-trimethylsilylazetidin-2-one
CID 23244633
2-amino-9-[(2R,5R)-5-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-hydroxyoxolan-2-yl]-8-bromo-1H-purin-6-one
CID 135992707
(2S)-2-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N,N-diethyl-2-hydroxyacetamide
CID 134930888

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]-2-amino-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
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]-2-amino-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one (CID 135610491) is 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.
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]-2-amino-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
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]-2-amino-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is CC1(C)O[C@@H]2[C@H](O1)[C@@H](COC(c1ccccc1)(c1ccccc1)c1ccccc1)O[C@H]2c1c[nH]c2c(=O)[nH]c(N)nc12.
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]-2-amino-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is XKYJSIDDPYJCDV-KULMNKMISA-N. The full InChI is InChI=1S/C33H32N4O5/c1-32(2)41-28-24(40-27(29(28)42-32)23-18-35-26-25(23)36-31(34)37-30(26)38)19-39-33(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-18,24,27-29,35H,19H2,1-2H3,(H3,34,36,37,38)/t24-,27+,28-,29+/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]-2-amino-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one?
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 has a molecular weight of 564.64 g/mol, XLogP of 4.80, 7 rotatable bonds, 3 hydrogen bond donors, and 7 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]-2-amino-3,5-dihydropyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 135610491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).