[(2S,3R,4S)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxolan-3-yl] 2,2-dimethylpropanoate

C20H31N5O15P2 — CID 71475421

IUPAC[(2S,3R,4S)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxolan-3-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)OC(O)[C@H]1O
InChIInChI=1S/C20H31N5O15P2/c1-20(2,3)19(30)39-14-9(38-18(29)13(14)28)5-36-42(33,34)40-41(31,32)35-4-8-11(26)12(27)17(37-8)25-7-24-10-15(21)22-6-23-16(10)25/h6-9,11-14,17-18,26-29H,4-5H2,1-3H3,(H,31,32)(H,33,34)(H2,21,22,23)/t8-,9+,11-,12-,13+,14+,17-,18?/m1/s1
InChIKeyGTQCTIUWELOIGZ-IXZGKKSQSA-N
MW643.44 g/mol
LogP-1.69
Rot. Bonds10

About [(2S,3R,4S)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxolan-3-yl] 2,2-dimethylpropanoate

[(2S,3R,4S)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxolan-3-yl] 2,2-dimethylpropanoate (PubChem CID 71475421) has the molecular formula C20H31N5O15P2 and a molecular weight of 643.44 g/mol. Its IUPAC name is [(2S,3R,4S)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxolan-3-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S,3R,4S)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxolan-3-yl] 2,2-dimethylpropanoate
PubChem CID71475421
Molecular FormulaC20H31N5O15P2
Molecular Weight643.44 g/mol
Exact Mass643.13
IUPAC Name[(2S,3R,4S)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxolan-3-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@H]1[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)OC(O)[C@H]1O
InChIInChI=1S/C20H31N5O15P2/c1-20(2,3)19(30)39-14-9(38-18(29)13(14)28)5-36-42(33,34)40-41(31,32)35-4-8-11(26)12(27)17(37-8)25-7-24-10-15(21)22-6-23-16(10)25/h6-9,11-14,17-18,26-29H,4-5H2,1-3H3,(H,31,32)(H,33,34)(H2,21,22,23)/t8-,9+,11-,12-,13+,14+,17-,18?/m1/s1
InChIKeyGTQCTIUWELOIGZ-IXZGKKSQSA-N
XLogP-1.69
TPSA297.59 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500643.44
LogP ≤ 5-1.69
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(2S,3R,4S)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxolan-3-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

[(2S,3R,4S)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxolan-3-yl] (E)-but-2-enoate
CID 71475423
[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3R,4S)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 89379870
[(2R,3S,4R)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxolan-3-yl] hexanoate
CID 53475137
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4S,5R,6R)-3,4,5,6-tetrahydroxyoxan-2-yl]methyl hydrogen phosphate;azane
CID 71681298
[5-[[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2,4-dihydroxyoxolan-3-yl] acetate
CID 3266378
CID 172640163
CID 172640163
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate;bis(N,N-diethylethanamine)
CID 56590779
[(3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2,4-dihydroxyoxolan-3-yl] propanoate
CID 53474800
[(3R,4R,5R)-5-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2,4-dihydroxyoxolan-3-yl] 2,2,2-trideuterioacetate
CID 169432630
[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-[(2R,3S)-3-methyloxiran-2-yl]phosphinic acid
CID 156580559
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5S)-4-fluoro-3,5-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 46926543
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169494010

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxolan-3-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S,3R,4S)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxolan-3-yl] 2,2-dimethylpropanoate (CID 71475421) is [(2S,3R,4S)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxolan-3-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S,3R,4S)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxolan-3-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S,3R,4S)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxolan-3-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@H]1[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)OC(O)[C@H]1O.
What is the InChIKey of [(2S,3R,4S)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxolan-3-yl] 2,2-dimethylpropanoate?
The InChIKey is GTQCTIUWELOIGZ-IXZGKKSQSA-N. The full InChI is InChI=1S/C20H31N5O15P2/c1-20(2,3)19(30)39-14-9(38-18(29)13(14)28)5-36-42(33,34)40-41(31,32)35-4-8-11(26)12(27)17(37-8)25-7-24-10-15(21)22-6-23-16(10)25/h6-9,11-14,17-18,26-29H,4-5H2,1-3H3,(H,31,32)(H,33,34)(H2,21,22,23)/t8-,9+,11-,12-,13+,14+,17-,18?/m1/s1.
What are the key properties of [(2S,3R,4S)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxolan-3-yl] 2,2-dimethylpropanoate?
[(2S,3R,4S)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxolan-3-yl] 2,2-dimethylpropanoate has a molecular weight of 643.44 g/mol, XLogP of -1.69, 10 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S)-2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4,5-dihydroxyoxolan-3-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 71475421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).