[(2R,3R,4R,5R)-5-[7-methyl-2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-ium-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

C27H40N5O9+ — CID 135428416

IUPAC[(2R,3R,4R,5R)-5-[7-methyl-2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-ium-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)Nc1nc2c(c(=O)[nH]1)n(C)c[n+]2[C@@H]1O[C@H](COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@H]1OC(=O)C(C)C
InChIInChI=1S/C27H39N5O9/c1-12(2)21(33)29-27-28-20-17(22(34)30-27)31(9)11-32(20)23-19(41-26(37)15(7)8)18(40-25(36)14(5)6)16(39-23)10-38-24(35)13(3)4/h11-16,18-19,23H,10H2,1-9H3,(H-,28,29,30,33,34)/p+1/t16-,18-,19-,23-/m1/s1
InChIKeyPUOKYFHNMAYTEV-DYVMYPEFSA-O
MW578.64 g/mol
LogP1.38
Rot. Bonds10

About [(2R,3R,4R,5R)-5-[7-methyl-2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-ium-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate

[(2R,3R,4R,5R)-5-[7-methyl-2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-ium-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate (PubChem CID 135428416) has the molecular formula C27H40N5O9+ and a molecular weight of 578.64 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-[7-methyl-2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-ium-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-[7-methyl-2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-ium-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
PubChem CID135428416
Molecular FormulaC27H40N5O9+
Molecular Weight578.64 g/mol
Exact Mass578.28
IUPAC Name[(2R,3R,4R,5R)-5-[7-methyl-2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-ium-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
SMILESCC(C)C(=O)Nc1nc2c(c(=O)[nH]1)n(C)c[n+]2[C@@H]1O[C@H](COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@H]1OC(=O)C(C)C
InChIInChI=1S/C27H39N5O9/c1-12(2)21(33)29-27-28-20-17(22(34)30-27)31(9)11-32(20)23-19(41-26(37)15(7)8)18(40-25(36)14(5)6)16(39-23)10-38-24(35)13(3)4/h11-16,18-19,23H,10H2,1-9H3,(H-,28,29,30,33,34)/p+1/t16-,18-,19-,23-/m1/s1
InChIKeyPUOKYFHNMAYTEV-DYVMYPEFSA-O
XLogP1.38
TPSA171.79 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.64
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze [(2R,3R,4R,5R)-5-[7-methyl-2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-ium-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3R,4R,5R)-5-[8-(4-formylphenyl)-2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 135514513
[(2R,3S,4R,5R)-4-hydroxy-5-[4-(2-methylpropanoylamino)-2-oxopyrimidin-1-yl]-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 170902823
[(2R,5R)-3,4-dihydroxy-5-[7-methyl-2-[1-(6-nitro-1,3-benzodioxol-5-yl)ethoxycarbonylamino]-6-oxo-1H-purin-9-ium-9-yl]oxolan-2-yl]methyl phosphate
CID 166446034
2-amino-9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
CID 137108250
2-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one bromide
CID 137169162
2-amino-9-[(2R,3S,5S)-3,4-dihydroxy-5-(iodomethyl)oxolan-2-yl]-7-methyl-1H-purin-9-ium-6-one
CID 147479551
[(2R,3R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-2-[[[[[(2R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-4-hydroxy-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] propan-2-yl hydrogen phosphate
CID 140917500
[(2R,3S,5S)-2-(hydroxymethyl)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl] 2-methylpropanoate
CID 135896450
[(2R,3S,4R,5R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxyphosphonamidic acid
CID 164575475
bis([(2R,3S,4R)-5-(2-amino-7-methyl-6-oxo-1H-purin-9-ium-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate);bis(yttrium)
CID 140926149
[(2R,3R,4R,5R)-4-(2-methoxyethoxy)-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-3-(4-oxopentanoyloxy)oxolan-2-yl]methyl 4-oxopentanoate
CID 135533323
[(2R,3R,4R,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
CID 170904947

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-[7-methyl-2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-ium-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
The IUPAC name of [(2R,3R,4R,5R)-5-[7-methyl-2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-ium-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate (CID 135428416) is [(2R,3R,4R,5R)-5-[7-methyl-2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-ium-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-[7-methyl-2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-ium-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-[7-methyl-2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-ium-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate is CC(C)C(=O)Nc1nc2c(c(=O)[nH]1)n(C)c[n+]2[C@@H]1O[C@H](COC(=O)C(C)C)[C@@H](OC(=O)C(C)C)[C@H]1OC(=O)C(C)C.
What is the InChIKey of [(2R,3R,4R,5R)-5-[7-methyl-2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-ium-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
The InChIKey is PUOKYFHNMAYTEV-DYVMYPEFSA-O. The full InChI is InChI=1S/C27H39N5O9/c1-12(2)21(33)29-27-28-20-17(22(34)30-27)31(9)11-32(20)23-19(41-26(37)15(7)8)18(40-25(36)14(5)6)16(39-23)10-38-24(35)13(3)4/h11-16,18-19,23H,10H2,1-9H3,(H-,28,29,30,33,34)/p+1/t16-,18-,19-,23-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-[7-methyl-2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-ium-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate?
[(2R,3R,4R,5R)-5-[7-methyl-2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-ium-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate has a molecular weight of 578.64 g/mol, XLogP of 1.38, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-[7-methyl-2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-ium-9-yl]-3,4-bis(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate is sourced from PubChem (CID 135428416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).