(1S,2S,4R,5R)-2-(2,4-diaminopyrimidin-5-yl)-6,6-dimethyl-4-(trityloxymethyl)-3-oxabicyclo[3.1.0]hexane-1,5-diol

C31H32N4O4 — CID 21356476

IUPAC(1S,2S,4R,5R)-2-(2,4-diaminopyrimidin-5-yl)-6,6-dimethyl-4-(trityloxymethyl)-3-oxabicyclo[3.1.0]hexane-1,5-diol
SMILESCC1(C)[C@]2(O)[C@H](c3cnc(N)nc3N)O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@]12O
InChIInChI=1S/C31H32N4O4/c1-28(2)30(36)24(39-25(31(28,30)37)23-18-34-27(33)35-26(23)32)19-38-29(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-18,24-25,36-37H,19H2,1-2H3,(H4,32,33,34,35)/t24-,25+,30+,31-/m1/s1
InChIKeyLSKNWUZNTHODKR-SUZKKURUSA-N
MW524.62 g/mol
LogP3.59
Rot. Bonds7

About (1S,2S,4R,5R)-2-(2,4-diaminopyrimidin-5-yl)-6,6-dimethyl-4-(trityloxymethyl)-3-oxabicyclo[3.1.0]hexane-1,5-diol

(1S,2S,4R,5R)-2-(2,4-diaminopyrimidin-5-yl)-6,6-dimethyl-4-(trityloxymethyl)-3-oxabicyclo[3.1.0]hexane-1,5-diol (PubChem CID 21356476) has the molecular formula C31H32N4O4 and a molecular weight of 524.62 g/mol. Its IUPAC name is (1S,2S,4R,5R)-2-(2,4-diaminopyrimidin-5-yl)-6,6-dimethyl-4-(trityloxymethyl)-3-oxabicyclo[3.1.0]hexane-1,5-diol.

Molecular Properties

Compound Name(1S,2S,4R,5R)-2-(2,4-diaminopyrimidin-5-yl)-6,6-dimethyl-4-(trityloxymethyl)-3-oxabicyclo[3.1.0]hexane-1,5-diol
PubChem CID21356476
Molecular FormulaC31H32N4O4
Molecular Weight524.62 g/mol
Exact Mass524.24
IUPAC Name(1S,2S,4R,5R)-2-(2,4-diaminopyrimidin-5-yl)-6,6-dimethyl-4-(trityloxymethyl)-3-oxabicyclo[3.1.0]hexane-1,5-diol
SMILESCC1(C)[C@]2(O)[C@H](c3cnc(N)nc3N)O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@]12O
InChIInChI=1S/C31H32N4O4/c1-28(2)30(36)24(39-25(31(28,30)37)23-18-34-27(33)35-26(23)32)19-38-29(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-18,24-25,36-37H,19H2,1-2H3,(H4,32,33,34,35)/t24-,25+,30+,31-/m1/s1
InChIKeyLSKNWUZNTHODKR-SUZKKURUSA-N
XLogP3.59
TPSA136.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.62
LogP ≤ 53.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1S,2S,4R,5R)-2-(2,4-diaminopyrimidin-5-yl)-6,6-dimethyl-4-(trityloxymethyl)-3-oxabicyclo[3.1.0]hexane-1,5-diol with MolForge

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Related Compounds

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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
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CID 11061674
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CID 70603323
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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
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CID 23443485

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5R)-2-(2,4-diaminopyrimidin-5-yl)-6,6-dimethyl-4-(trityloxymethyl)-3-oxabicyclo[3.1.0]hexane-1,5-diol?
The IUPAC name of (1S,2S,4R,5R)-2-(2,4-diaminopyrimidin-5-yl)-6,6-dimethyl-4-(trityloxymethyl)-3-oxabicyclo[3.1.0]hexane-1,5-diol (CID 21356476) is (1S,2S,4R,5R)-2-(2,4-diaminopyrimidin-5-yl)-6,6-dimethyl-4-(trityloxymethyl)-3-oxabicyclo[3.1.0]hexane-1,5-diol.
What is the SMILES notation for (1S,2S,4R,5R)-2-(2,4-diaminopyrimidin-5-yl)-6,6-dimethyl-4-(trityloxymethyl)-3-oxabicyclo[3.1.0]hexane-1,5-diol?
The canonical SMILES for (1S,2S,4R,5R)-2-(2,4-diaminopyrimidin-5-yl)-6,6-dimethyl-4-(trityloxymethyl)-3-oxabicyclo[3.1.0]hexane-1,5-diol is CC1(C)[C@]2(O)[C@H](c3cnc(N)nc3N)O[C@H](COC(c3ccccc3)(c3ccccc3)c3ccccc3)[C@]12O.
What is the InChIKey of (1S,2S,4R,5R)-2-(2,4-diaminopyrimidin-5-yl)-6,6-dimethyl-4-(trityloxymethyl)-3-oxabicyclo[3.1.0]hexane-1,5-diol?
The InChIKey is LSKNWUZNTHODKR-SUZKKURUSA-N. The full InChI is InChI=1S/C31H32N4O4/c1-28(2)30(36)24(39-25(31(28,30)37)23-18-34-27(33)35-26(23)32)19-38-29(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-18,24-25,36-37H,19H2,1-2H3,(H4,32,33,34,35)/t24-,25+,30+,31-/m1/s1.
What are the key properties of (1S,2S,4R,5R)-2-(2,4-diaminopyrimidin-5-yl)-6,6-dimethyl-4-(trityloxymethyl)-3-oxabicyclo[3.1.0]hexane-1,5-diol?
(1S,2S,4R,5R)-2-(2,4-diaminopyrimidin-5-yl)-6,6-dimethyl-4-(trityloxymethyl)-3-oxabicyclo[3.1.0]hexane-1,5-diol has a molecular weight of 524.62 g/mol, XLogP of 3.59, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5R)-2-(2,4-diaminopyrimidin-5-yl)-6,6-dimethyl-4-(trityloxymethyl)-3-oxabicyclo[3.1.0]hexane-1,5-diol is sourced from PubChem (CID 21356476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).