[(2R,3R,4R,5R)-5-[6-(2,2-dimethylpropanoylamino)purin-9-yl]-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate

C30H45N5O8 — CID 102155655

IUPAC[(2R,3R,4R,5R)-5-[6-(2,2-dimethylpropanoylamino)purin-9-yl]-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C30H45N5O8/c1-27(2,3)23(36)34-20-17-21(32-14-31-20)35(15-33-17)22-19(43-26(39)30(10,11)12)18(42-25(38)29(7,8)9)16(41-22)13-40-24(37)28(4,5)6/h14-16,18-19,22H,13H2,1-12H3,(H,31,32,34,36)/t16-,18-,19-,22-/m1/s1
InChIKeyNPGYNVBCPFDCHW-WGQQHEPDSA-N
MW603.72 g/mol
LogP4.21
Rot. Bonds6

About [(2R,3R,4R,5R)-5-[6-(2,2-dimethylpropanoylamino)purin-9-yl]-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate

[(2R,3R,4R,5R)-5-[6-(2,2-dimethylpropanoylamino)purin-9-yl]-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate (PubChem CID 102155655) has the molecular formula C30H45N5O8 and a molecular weight of 603.72 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-[6-(2,2-dimethylpropanoylamino)purin-9-yl]-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-[6-(2,2-dimethylpropanoylamino)purin-9-yl]-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate
PubChem CID102155655
Molecular FormulaC30H45N5O8
Molecular Weight603.72 g/mol
Exact Mass603.33
IUPAC Name[(2R,3R,4R,5R)-5-[6-(2,2-dimethylpropanoylamino)purin-9-yl]-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C30H45N5O8/c1-27(2,3)23(36)34-20-17-21(32-14-31-20)35(15-33-17)22-19(43-26(39)30(10,11)12)18(42-25(38)29(7,8)9)16(41-22)13-40-24(37)28(4,5)6/h14-16,18-19,22H,13H2,1-12H3,(H,31,32,34,36)/t16-,18-,19-,22-/m1/s1
InChIKeyNPGYNVBCPFDCHW-WGQQHEPDSA-N
XLogP4.21
TPSA160.83 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.72
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-5-[6-(2,2-dimethylpropanoylamino)purin-9-yl]-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(2S,3S,4S,5S)-5-(6-acetamidopurin-9-yl)-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 101134697
[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxy)-4-fluorooxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 54108791
[(2R,3R,4R,5R)-5-[2-acetamido-6-(2,2-dimethylpropanoylamino)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 11656694
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl acetate
CID 11785268
[(2S,5R)-5-(6-acetamidopurin-9-yl)-4-acetyloxy-2-(sulfanylmethyl)oxolan-3-yl] acetate
CID 57153738
[(2S,3R,4R,5R)-5-(6-benzamidopurin-9-yl)-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 97043073
[(2S,3R,4R,5R)-3,4-diacetyloxy-5-[6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl acetate
CID 98539505
[5-[6-[(4-amino-4-oxobutyl)amino]purin-9-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate
CID 53462433
[(2R,3R,4R)-5-(6-chloropurin-9-yl)-3,4-bis[(2-deuterioacetyl)oxy]oxolan-2-yl]methyl 2-deuterioacetate
CID 141049959
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 13109686
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-methylpurin-9-yl)oxolan-2-yl]methyl acetate
CID 10249924
[(2R,3S,4R,5R)-5-(6-acetamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 23278063

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-[6-(2,2-dimethylpropanoylamino)purin-9-yl]-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(2R,3R,4R,5R)-5-[6-(2,2-dimethylpropanoylamino)purin-9-yl]-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate (CID 102155655) is [(2R,3R,4R,5R)-5-[6-(2,2-dimethylpropanoylamino)purin-9-yl]-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-[6-(2,2-dimethylpropanoylamino)purin-9-yl]-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-[6-(2,2-dimethylpropanoylamino)purin-9-yl]-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@H](COC(=O)C(C)(C)C)[C@@H](OC(=O)C(C)(C)C)[C@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(2R,3R,4R,5R)-5-[6-(2,2-dimethylpropanoylamino)purin-9-yl]-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is NPGYNVBCPFDCHW-WGQQHEPDSA-N. The full InChI is InChI=1S/C30H45N5O8/c1-27(2,3)23(36)34-20-17-21(32-14-31-20)35(15-33-17)22-19(43-26(39)30(10,11)12)18(42-25(38)29(7,8)9)16(41-22)13-40-24(37)28(4,5)6/h14-16,18-19,22H,13H2,1-12H3,(H,31,32,34,36)/t16-,18-,19-,22-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-[6-(2,2-dimethylpropanoylamino)purin-9-yl]-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate?
[(2R,3R,4R,5R)-5-[6-(2,2-dimethylpropanoylamino)purin-9-yl]-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 603.72 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-[6-(2,2-dimethylpropanoylamino)purin-9-yl]-3,4-bis(2,2-dimethylpropanoyloxy)oxolan-2-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 102155655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).