tert-butyl N-[9-[(2R,4R,5R)-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]purin-6-yl]carbamate;[1-[[9-[(2R,4R,5R)-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]purin-6-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] formate

C37H54N10O12 — CID 161349148

IUPACtert-butyl N-[9-[(2R,4R,5R)-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]purin-6-yl]carbamate;[1-[[9-[(2R,4R,5R)-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]purin-6-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] formate
SMILESCC(C)(C)OC(=O)N(CC(C)(C)OC=O)c1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@@H](CCO)O1.CC(C)(C)OC(=O)Nc1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@@H](CCO)O1
InChIInChI=1S/C21H31N5O7.C16H23N5O5/c1-20(2,3)33-19(30)25(9-21(4,5)31-12-28)17-16-18(23-10-22-17)26(11-24-16)15-8-13(29)14(32-15)6-7-27;1-16(2,3)26-15(24)20-13-12-14(18-7-17-13)21(8-19-12)11-6-9(23)10(25-11)4-5-22/h10-15,27,29H,6-9H2,1-5H3;7-11,22-23H,4-6H2,1-3H3,(H,17,18,20,24)/t13-,14-,15-;9-,10-,11-/m11/s1
InChIKeyVNRZPHFPQCVRPN-YHTKOVQMSA-N
MW830.90 g/mol
LogP2.75
Rot. Bonds12

About tert-butyl N-[9-[(2R,4R,5R)-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]purin-6-yl]carbamate;[1-[[9-[(2R,4R,5R)-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]purin-6-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] formate

tert-butyl N-[9-[(2R,4R,5R)-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]purin-6-yl]carbamate;[1-[[9-[(2R,4R,5R)-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]purin-6-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] formate (PubChem CID 161349148) has the molecular formula C37H54N10O12 and a molecular weight of 830.90 g/mol. Its IUPAC name is tert-butyl N-[9-[(2R,4R,5R)-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]purin-6-yl]carbamate;[1-[[9-[(2R,4R,5R)-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]purin-6-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] formate.

Molecular Properties

Compound Nametert-butyl N-[9-[(2R,4R,5R)-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]purin-6-yl]carbamate;[1-[[9-[(2R,4R,5R)-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]purin-6-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] formate
PubChem CID161349148
Molecular FormulaC37H54N10O12
Molecular Weight830.90 g/mol
Exact Mass830.39
IUPAC Nametert-butyl N-[9-[(2R,4R,5R)-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]purin-6-yl]carbamate;[1-[[9-[(2R,4R,5R)-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]purin-6-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] formate
SMILESCC(C)(C)OC(=O)N(CC(C)(C)OC=O)c1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@@H](CCO)O1.CC(C)(C)OC(=O)Nc1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@@H](CCO)O1
InChIInChI=1S/C21H31N5O7.C16H23N5O5/c1-20(2,3)33-19(30)25(9-21(4,5)31-12-28)17-16-18(23-10-22-17)26(11-24-16)15-8-13(29)14(32-15)6-7-27;1-16(2,3)26-15(24)20-13-12-14(18-7-17-13)21(8-19-12)11-6-9(23)10(25-11)4-5-22/h10-15,27,29H,6-9H2,1-5H3;7-11,22-23H,4-6H2,1-3H3,(H,17,18,20,24)/t13-,14-,15-;9-,10-,11-/m11/s1
InChIKeyVNRZPHFPQCVRPN-YHTKOVQMSA-N
XLogP2.75
TPSA280.75 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.90
LogP ≤ 52.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze tert-butyl N-[9-[(2R,4R,5R)-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]purin-6-yl]carbamate;[1-[[9-[(2R,4R,5R)-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]purin-6-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] formate with MolForge

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Related Compounds

tert-butyl N-[9-[(2R,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-2-yl]purin-6-yl]carbamate
CID 90737330
[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamic acid
CID 146237407
[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]urea
CID 121217181
5-[6-(ethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 23149721
phenyl N-[9-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamate
CID 90685689
(2R,3S)-5-[6-(dimethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 67241978
N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]pent-4-enamide
CID 10592753
N-but-3-ynyl-N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]acetamide
CID 164598743
N-[9-[(4S,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxyoxolan-2-yl]purin-6-yl]benzamide
CID 21177225
1-[9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-3-(4-methylphenyl)urea
CID 78070678
tert-butyl N-[9-[(3aS,4R,6R)-6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-yl]carbamate
CID 122534103
tert-butyl N-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 11850712

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[9-[(2R,4R,5R)-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]purin-6-yl]carbamate;[1-[[9-[(2R,4R,5R)-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]purin-6-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] formate?
The IUPAC name of tert-butyl N-[9-[(2R,4R,5R)-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]purin-6-yl]carbamate;[1-[[9-[(2R,4R,5R)-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]purin-6-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] formate (CID 161349148) is tert-butyl N-[9-[(2R,4R,5R)-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]purin-6-yl]carbamate;[1-[[9-[(2R,4R,5R)-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]purin-6-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] formate.
What is the SMILES notation for tert-butyl N-[9-[(2R,4R,5R)-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]purin-6-yl]carbamate;[1-[[9-[(2R,4R,5R)-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]purin-6-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] formate?
The canonical SMILES for tert-butyl N-[9-[(2R,4R,5R)-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]purin-6-yl]carbamate;[1-[[9-[(2R,4R,5R)-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]purin-6-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] formate is CC(C)(C)OC(=O)N(CC(C)(C)OC=O)c1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@@H](CCO)O1.CC(C)(C)OC(=O)Nc1ncnc2c1ncn2[C@H]1C[C@@H](O)[C@@H](CCO)O1.
What is the InChIKey of tert-butyl N-[9-[(2R,4R,5R)-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]purin-6-yl]carbamate;[1-[[9-[(2R,4R,5R)-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]purin-6-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] formate?
The InChIKey is VNRZPHFPQCVRPN-YHTKOVQMSA-N. The full InChI is InChI=1S/C21H31N5O7.C16H23N5O5/c1-20(2,3)33-19(30)25(9-21(4,5)31-12-28)17-16-18(23-10-22-17)26(11-24-16)15-8-13(29)14(32-15)6-7-27;1-16(2,3)26-15(24)20-13-12-14(18-7-17-13)21(8-19-12)11-6-9(23)10(25-11)4-5-22/h10-15,27,29H,6-9H2,1-5H3;7-11,22-23H,4-6H2,1-3H3,(H,17,18,20,24)/t13-,14-,15-;9-,10-,11-/m11/s1.
What are the key properties of tert-butyl N-[9-[(2R,4R,5R)-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]purin-6-yl]carbamate;[1-[[9-[(2R,4R,5R)-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]purin-6-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] formate?
tert-butyl N-[9-[(2R,4R,5R)-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]purin-6-yl]carbamate;[1-[[9-[(2R,4R,5R)-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]purin-6-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] formate has a molecular weight of 830.90 g/mol, XLogP of 2.75, 12 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[9-[(2R,4R,5R)-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]purin-6-yl]carbamate;[1-[[9-[(2R,4R,5R)-4-hydroxy-5-(2-hydroxyethyl)oxolan-2-yl]purin-6-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpropan-2-yl] formate is sourced from PubChem (CID 161349148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).