[[(2S,5R)-5-(6-amino-2-sulfanylidene-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C23H36N5O10PS — CID 171428869

IUPAC[[(2S,5R)-5-(6-amino-2-sulfanylidene-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(=O)(COC[C@@H]1CC(O)[C@H](n2cnc3c(N)[nH]c(=S)nc32)O1)OCOC(=O)C(C)(C)C
InChIInChI=1S/C23H36N5O10PS/c1-22(2,3)19(30)34-10-36-39(32,37-11-35-20(31)23(4,5)6)12-33-8-13-7-14(29)18(38-13)28-9-25-15-16(24)26-21(40)27-17(15)28/h9,13-14,18,29H,7-8,10-12H2,1-6H3,(H3,24,26,27,40)/t13-,14?,18+/m0/s1
InChIKeyLLGDDCOQRYVTSO-IXRXBBNISA-N
MW605.61 g/mol
LogP3.01
Rot. Bonds11

About [[(2S,5R)-5-(6-amino-2-sulfanylidene-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[[(2S,5R)-5-(6-amino-2-sulfanylidene-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 171428869) has the molecular formula C23H36N5O10PS and a molecular weight of 605.61 g/mol. Its IUPAC name is [[(2S,5R)-5-(6-amino-2-sulfanylidene-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[[(2S,5R)-5-(6-amino-2-sulfanylidene-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID171428869
Molecular FormulaC23H36N5O10PS
Molecular Weight605.61 g/mol
Exact Mass605.19
IUPAC Name[[(2S,5R)-5-(6-amino-2-sulfanylidene-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(=O)(COC[C@@H]1CC(O)[C@H](n2cnc3c(N)[nH]c(=S)nc32)O1)OCOC(=O)C(C)(C)C
InChIInChI=1S/C23H36N5O10PS/c1-22(2,3)19(30)34-10-36-39(32,37-11-35-20(31)23(4,5)6)12-33-8-13-7-14(29)18(38-13)28-9-25-15-16(24)26-21(40)27-17(15)28/h9,13-14,18,29H,7-8,10-12H2,1-6H3,(H3,24,26,27,40)/t13-,14?,18+/m0/s1
InChIKeyLLGDDCOQRYVTSO-IXRXBBNISA-N
XLogP3.01
TPSA199.34 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.61
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

[[(2S,5R)-5-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methoxymethyl-(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate
CID 171428871
[[(2S,4R,5R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropoxycarbonyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropyl carbonate
CID 166644896
6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purine-2-thione
CID 57162002
[(2S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 135566825
6-amino-9-[(3R,4S)-3,4-dihydroxy-5-methyloxolan-2-yl]-1H-purine-2-thione
CID 142449233
[[3-(6-aminopurin-9-yl)cyclobutyl]oxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 90339170
[(2S,4R)-5-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxymethyl-(propan-2-yloxycarbonyloxymethoxy)phosphinic acid
CID 154988349
[1-[[5-[6-amino-2-(aminomethyl)purin-9-yl]-4-hydroxyoxolan-2-yl]methoxy]-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phosphonic acid
CID 123137134
[[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 146472884
N-acetyl-N-[9-[(2R,5S)-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]acetamide
CID 136649981
(3R)-2-(6-amino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 143600600
2-(2,6-diaminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 13160027

Frequently Asked Questions

What is the IUPAC name of [[(2S,5R)-5-(6-amino-2-sulfanylidene-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [[(2S,5R)-5-(6-amino-2-sulfanylidene-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 171428869) is [[(2S,5R)-5-(6-amino-2-sulfanylidene-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [[(2S,5R)-5-(6-amino-2-sulfanylidene-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [[(2S,5R)-5-(6-amino-2-sulfanylidene-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOP(=O)(COC[C@@H]1CC(O)[C@H](n2cnc3c(N)[nH]c(=S)nc32)O1)OCOC(=O)C(C)(C)C.
What is the InChIKey of [[(2S,5R)-5-(6-amino-2-sulfanylidene-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is LLGDDCOQRYVTSO-IXRXBBNISA-N. The full InChI is InChI=1S/C23H36N5O10PS/c1-22(2,3)19(30)34-10-36-39(32,37-11-35-20(31)23(4,5)6)12-33-8-13-7-14(29)18(38-13)28-9-25-15-16(24)26-21(40)27-17(15)28/h9,13-14,18,29H,7-8,10-12H2,1-6H3,(H3,24,26,27,40)/t13-,14?,18+/m0/s1.
What are the key properties of [[(2S,5R)-5-(6-amino-2-sulfanylidene-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[[(2S,5R)-5-(6-amino-2-sulfanylidene-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 605.61 g/mol, XLogP of 3.01, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2S,5R)-5-(6-amino-2-sulfanylidene-1H-purin-9-yl)-4-hydroxyoxolan-2-yl]methoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 171428869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).