[(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

C19H27N5O15P2 — CID 71475423

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] (E)-but-2-enoate
SMILESC/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/C19H27N5O15P2/c1-2-3-10(25)38-15-9(37-19(29)14(15)28)5-35-41(32,33)39-40(30,31)34-4-8-12(26)13(27)18(36-8)24-7-23-11-16(20)21-6-22-17(11)24/h2-3,6-9,12-15,18-19,26-29H,4-5H2,1H3,(H,30,31)(H,32,33)(H2,20,21,22)/b3-2+/t8-,9+,12-,13-,14+,15+,18-,19?/m1/s1
InChIKeyYZZABSPVNRMABM-FZYUWPBNSA-N
MW627.39 g/mol
LogP-2.16
Rot. Bonds11

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] (E)-but-2-enoate

[(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 (PubChem CID 71475423) has the molecular formula C19H27N5O15P2 and a molecular weight of 627.39 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] (E)-but-2-enoate.

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] (E)-but-2-enoate
PubChem CID71475423
Molecular FormulaC19H27N5O15P2
Molecular Weight627.39 g/mol
Exact Mass627.10
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] (E)-but-2-enoate
SMILESC/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/C19H27N5O15P2/c1-2-3-10(25)38-15-9(37-19(29)14(15)28)5-35-41(32,33)39-40(30,31)34-4-8-12(26)13(27)18(36-8)24-7-23-11-16(20)21-6-22-17(11)24/h2-3,6-9,12-15,18-19,26-29H,4-5H2,1H3,(H,30,31)(H,32,33)(H2,20,21,22)/b3-2+/t8-,9+,12-,13-,14+,15+,18-,19?/m1/s1
InChIKeyYZZABSPVNRMABM-FZYUWPBNSA-N
XLogP-2.16
TPSA297.59 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500627.39
LogP ≤ 5-2.16
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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] (E)-but-2-enoate 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] 2,2-dimethylpropanoate
CID 71475421
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl] [(2R,3R,4R)-4-[(E)-but-2-enoyl]oxy-3,5-dihydroxyoxolan-2-yl]methyl phosphate
CID 157049266
[[(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
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 138756260
[(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

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] (E)-but-2-enoate?
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] (E)-but-2-enoate (CID 71475423) 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] (E)-but-2-enoate.
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] (E)-but-2-enoate?
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] (E)-but-2-enoate is C/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] (E)-but-2-enoate?
The InChIKey is YZZABSPVNRMABM-FZYUWPBNSA-N. The full InChI is InChI=1S/C19H27N5O15P2/c1-2-3-10(25)38-15-9(37-19(29)14(15)28)5-35-41(32,33)39-40(30,31)34-4-8-12(26)13(27)18(36-8)24-7-23-11-16(20)21-6-22-17(11)24/h2-3,6-9,12-15,18-19,26-29H,4-5H2,1H3,(H,30,31)(H,32,33)(H2,20,21,22)/b3-2+/t8-,9+,12-,13-,14+,15+,18-,19?/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] (E)-but-2-enoate?
[(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 has a molecular weight of 627.39 g/mol, XLogP of -2.16, 11 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] (E)-but-2-enoate is sourced from PubChem (CID 71475423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).