[1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,3-dioxo-3-(2-oxopropanoylperoxy)propyl] 2-oxopropanoate

C30H35N7O23P2 — CID 140753438

IUPAC[1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,3-dioxo-3-(2-oxopropanoylperoxy)propyl] 2-oxopropanoate
SMILESCC(=O)C(=O)OOC(=O)C(=O)C(OC(=O)C(C)=O)[C@]1(COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=CCC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C30H35N7O23P2/c1-11(38)27(46)56-21(19(43)29(48)59-58-28(47)12(2)39)30(20(44)18(42)26(57-30)37-10-35-15-22(31)33-9-34-24(15)37)8-54-62(51,52)60-61(49,50)53-7-14-16(40)17(41)25(55-14)36-5-3-4-13(6-36)23(32)45/h3,5-6,9-10,14,16-18,20-21,25-26,40-42,44H,4,7-8H2,1-2H3,(H2,32,45)(H,49,50)(H,51,52)(H2,31,33,34)/t14-,16-,17-,18-,20+,21?,25-,26-,30-/m1/s1
InChIKeyGDPMUJRLNMBRCH-INAPOPMXSA-N
MW923.58 g/mol
LogP-4.66
Rot. Bonds17

About [1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,3-dioxo-3-(2-oxopropanoylperoxy)propyl] 2-oxopropanoate

[1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,3-dioxo-3-(2-oxopropanoylperoxy)propyl] 2-oxopropanoate (PubChem CID 140753438) has the molecular formula C30H35N7O23P2 and a molecular weight of 923.58 g/mol. Its IUPAC name is [1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,3-dioxo-3-(2-oxopropanoylperoxy)propyl] 2-oxopropanoate.

Molecular Properties

Compound Name[1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,3-dioxo-3-(2-oxopropanoylperoxy)propyl] 2-oxopropanoate
PubChem CID140753438
Molecular FormulaC30H35N7O23P2
Molecular Weight923.58 g/mol
Exact Mass923.13
IUPAC Name[1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,3-dioxo-3-(2-oxopropanoylperoxy)propyl] 2-oxopropanoate
SMILESCC(=O)C(=O)OOC(=O)C(=O)C(OC(=O)C(C)=O)[C@]1(COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=CCC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C30H35N7O23P2/c1-11(38)27(46)56-21(19(43)29(48)59-58-28(47)12(2)39)30(20(44)18(42)26(57-30)37-10-35-15-22(31)33-9-34-24(15)37)8-54-62(51,52)60-61(49,50)53-7-14-16(40)17(41)25(55-14)36-5-3-4-13(6-36)23(32)45/h3,5-6,9-10,14,16-18,20-21,25-26,40-42,44H,4,7-8H2,1-2H3,(H2,32,45)(H,49,50)(H,51,52)(H2,31,33,34)/t14-,16-,17-,18-,20+,21?,25-,26-,30-/m1/s1
InChIKeyGDPMUJRLNMBRCH-INAPOPMXSA-N
XLogP-4.66
TPSA447.73 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds17
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500923.58
LogP ≤ 5-4.66
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,3-dioxo-3-(2-oxopropanoylperoxy)propyl] 2-oxopropanoate with MolForge

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Related Compounds

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;hydron
CID 87151833
[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 4095791
[[(2S,3R,4R,5S)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3R,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 124934811
[[(2S,3R,4S,5S)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3R,4S,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 6604144
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
CID 134991316
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5S)-5-(3-carbamoyl-4H-pyridin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 91872460
[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamothioyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 125041247
[[(1R,3R,5S)-3-(6-aminopurin-9-yl)-4,4,5-trihydroxy-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 141033543
2-aminopentanedioic acid;[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;2-oxopentanedioic acid
CID 87977586
tetrasodium;[2-(6-aminopurin-9-yl)-5-[[[[5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl]oxymethyl]-4-hydroxyoxolan-3-yl] phosphate;hydrate
CID 154809550
[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;7H-purine
CID 141266576
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate;(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
CID 118392760

Frequently Asked Questions

What is the IUPAC name of [1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,3-dioxo-3-(2-oxopropanoylperoxy)propyl] 2-oxopropanoate?
The IUPAC name of [1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,3-dioxo-3-(2-oxopropanoylperoxy)propyl] 2-oxopropanoate (CID 140753438) is [1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,3-dioxo-3-(2-oxopropanoylperoxy)propyl] 2-oxopropanoate.
What is the SMILES notation for [1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,3-dioxo-3-(2-oxopropanoylperoxy)propyl] 2-oxopropanoate?
The canonical SMILES for [1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,3-dioxo-3-(2-oxopropanoylperoxy)propyl] 2-oxopropanoate is CC(=O)C(=O)OOC(=O)C(=O)C(OC(=O)C(C)=O)[C@]1(COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](N3C=CCC(C(N)=O)=C3)[C@H](O)[C@@H]2O)O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,3-dioxo-3-(2-oxopropanoylperoxy)propyl] 2-oxopropanoate?
The InChIKey is GDPMUJRLNMBRCH-INAPOPMXSA-N. The full InChI is InChI=1S/C30H35N7O23P2/c1-11(38)27(46)56-21(19(43)29(48)59-58-28(47)12(2)39)30(20(44)18(42)26(57-30)37-10-35-15-22(31)33-9-34-24(15)37)8-54-62(51,52)60-61(49,50)53-7-14-16(40)17(41)25(55-14)36-5-3-4-13(6-36)23(32)45/h3,5-6,9-10,14,16-18,20-21,25-26,40-42,44H,4,7-8H2,1-2H3,(H2,32,45)(H,49,50)(H,51,52)(H2,31,33,34)/t14-,16-,17-,18-,20+,21?,25-,26-,30-/m1/s1.
What are the key properties of [1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,3-dioxo-3-(2-oxopropanoylperoxy)propyl] 2-oxopropanoate?
[1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,3-dioxo-3-(2-oxopropanoylperoxy)propyl] 2-oxopropanoate has a molecular weight of 923.58 g/mol, XLogP of -4.66, 17 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-[[[[(2R,3S,4R,5R)-5-(3-carbamoyl-4H-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-3,4-dihydroxyoxolan-2-yl]-2,3-dioxo-3-(2-oxopropanoylperoxy)propyl] 2-oxopropanoate is sourced from PubChem (CID 140753438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).