1-[(2S,3S,4R,5S)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-4-phenylpyridin-1-ium-3-carboxylate

C27H31N6O18P3 — CID 52943497

IUPAC1-[(2S,3S,4R,5S)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-4-phenylpyridin-1-ium-3-carboxylate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]2O[C@H]([n+]3ccc(-c4ccccc4)c(C(=O)[O-])c3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O
InChIInChI=1S/C27H31N6O18P3/c28-23-18-24(30-11-29-23)33(12-31-18)26-22(50-52(39,40)41)20(35)17(49-26)10-47-54(44,45)51-53(42,43)46-9-16-19(34)21(36)25(48-16)32-7-6-14(15(8-32)27(37)38)13-4-2-1-3-5-13/h1-8,11-12,16-17,19-22,25-26,34-36H,9-10H2,(H6-,28,29,30,37,38,39,40,41,42,43,44,45)/t16-,17+,19-,20+,21-,22+,25-,26+/m0/s1
InChIKeyQXMFKHULMZPTRR-QXEJWKDJSA-N
MW820.49 g/mol
LogP-1.97
Rot. Bonds14

About 1-[(2S,3S,4R,5S)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-4-phenylpyridin-1-ium-3-carboxylate

1-[(2S,3S,4R,5S)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-4-phenylpyridin-1-ium-3-carboxylate (PubChem CID 52943497) has the molecular formula C27H31N6O18P3 and a molecular weight of 820.49 g/mol. Its IUPAC name is 1-[(2S,3S,4R,5S)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-4-phenylpyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Name1-[(2S,3S,4R,5S)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-4-phenylpyridin-1-ium-3-carboxylate
PubChem CID52943497
Molecular FormulaC27H31N6O18P3
Molecular Weight820.49 g/mol
Exact Mass820.09
IUPAC Name1-[(2S,3S,4R,5S)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-4-phenylpyridin-1-ium-3-carboxylate
SMILESNc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]2O[C@H]([n+]3ccc(-c4ccccc4)c(C(=O)[O-])c3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O
InChIInChI=1S/C27H31N6O18P3/c28-23-18-24(30-11-29-23)33(12-31-18)26-22(50-52(39,40)41)20(35)17(49-26)10-47-54(44,45)51-53(42,43)46-9-16-19(34)21(36)25(48-16)32-7-6-14(15(8-32)27(37)38)13-4-2-1-3-5-13/h1-8,11-12,16-17,19-22,25-26,34-36H,9-10H2,(H6-,28,29,30,37,38,39,40,41,42,43,44,45)/t16-,17+,19-,20+,21-,22+,25-,26+/m0/s1
InChIKeyQXMFKHULMZPTRR-QXEJWKDJSA-N
XLogP-1.97
TPSA361.83 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500820.49
LogP ≤ 5-1.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3S,4R,5S)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-4-phenylpyridin-1-ium-3-carboxylate?
The IUPAC name of 1-[(2S,3S,4R,5S)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-4-phenylpyridin-1-ium-3-carboxylate (CID 52943497) is 1-[(2S,3S,4R,5S)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-4-phenylpyridin-1-ium-3-carboxylate.
What is the SMILES notation for 1-[(2S,3S,4R,5S)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-4-phenylpyridin-1-ium-3-carboxylate?
The canonical SMILES for 1-[(2S,3S,4R,5S)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-4-phenylpyridin-1-ium-3-carboxylate is Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H]2O[C@H]([n+]3ccc(-c4ccccc4)c(C(=O)[O-])c3)[C@@H](O)[C@H]2O)[C@@H](O)[C@H]1OP(=O)(O)O.
What is the InChIKey of 1-[(2S,3S,4R,5S)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-4-phenylpyridin-1-ium-3-carboxylate?
The InChIKey is QXMFKHULMZPTRR-QXEJWKDJSA-N. The full InChI is InChI=1S/C27H31N6O18P3/c28-23-18-24(30-11-29-23)33(12-31-18)26-22(50-52(39,40)41)20(35)17(49-26)10-47-54(44,45)51-53(42,43)46-9-16-19(34)21(36)25(48-16)32-7-6-14(15(8-32)27(37)38)13-4-2-1-3-5-13/h1-8,11-12,16-17,19-22,25-26,34-36H,9-10H2,(H6-,28,29,30,37,38,39,40,41,42,43,44,45)/t16-,17+,19-,20+,21-,22+,25-,26+/m0/s1.
What are the key properties of 1-[(2S,3S,4R,5S)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-4-phenylpyridin-1-ium-3-carboxylate?
1-[(2S,3S,4R,5S)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-4-phenylpyridin-1-ium-3-carboxylate has a molecular weight of 820.49 g/mol, XLogP of -1.97, 14 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3S,4R,5S)-5-[[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-4-phenylpyridin-1-ium-3-carboxylate is sourced from PubChem (CID 52943497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).