[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] 3-sulfanylpropyl phosphate

C24H32N10O10P2S-2 — CID 58369781

IUPAC[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] 3-sulfanylpropyl phosphate
SMILESCC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)CC1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)CC1OP(=O)([O-])OCCCS
InChIInChI=1S/C24H34N10O10P2S/c1-2-13-14(6-17(41-13)33-11-31-19-21(25)27-9-29-23(19)33)43-46(37,38)40-8-16-15(44-45(35,36)39-4-3-5-47)7-18(42-16)34-12-32-20-22(26)28-10-30-24(20)34/h9-18,47H,2-8H2,1H3,(H,35,36)(H,37,38)(H2,25,27,29)(H2,26,28,30)/p-2/t13-,14?,15?,16-,17-,18-/m1/s1
InChIKeyXVEBDTFQIKHODX-HHSAHOSWSA-L
MW714.59 g/mol
LogP0.88
Rot. Bonds14

About [(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] 3-sulfanylpropyl phosphate

[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] 3-sulfanylpropyl phosphate (PubChem CID 58369781) has the molecular formula C24H32N10O10P2S-2 and a molecular weight of 714.59 g/mol. Its IUPAC name is [(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] 3-sulfanylpropyl phosphate.

Molecular Properties

Compound Name[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] 3-sulfanylpropyl phosphate
PubChem CID58369781
Molecular FormulaC24H32N10O10P2S-2
Molecular Weight714.59 g/mol
Exact Mass714.15
IUPAC Name[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] 3-sulfanylpropyl phosphate
SMILESCC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)CC1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)CC1OP(=O)([O-])OCCCS
InChIInChI=1S/C24H34N10O10P2S/c1-2-13-14(6-17(41-13)33-11-31-19-21(25)27-9-29-23(19)33)43-46(37,38)40-8-16-15(44-45(35,36)39-4-3-5-47)7-18(42-16)34-12-32-20-22(26)28-10-30-24(20)34/h9-18,47H,2-8H2,1H3,(H,35,36)(H,37,38)(H2,25,27,29)(H2,26,28,30)/p-2/t13-,14?,15?,16-,17-,18-/m1/s1
InChIKeyXVEBDTFQIKHODX-HHSAHOSWSA-L
XLogP0.88
TPSA274.88 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.59
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] 3-sulfanylpropyl phosphate with MolForge

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Related Compounds

[(2R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-[[(2R,5R)-5-(6-aminopurin-9-yl)-3-methoxyoxolan-2-yl]methoxy-oxidophosphoryl]oxyoxolan-3-yl]oxy-oxidophosphoryl]oxyoxolan-2-yl]methoxy-methylphosphinate
CID 140680403
[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[hydroxy(propan-2-yl)phosphoryl]oxymethyl]oxolan-3-yl]oxy-propan-2-ylphosphinic acid
CID 118053732
[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] [(2R,5R)-5-(6-aminopurin-9-yl)-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 176767725
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl] hydrogen phosphate
CID 59400491
9-[4-[hydroxy(methoxy)phosphinothioyl]oxy-5-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-2-yl]purin-6-amine
CID 89240282
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-methylphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methyl [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate
CID 100941884
1-[(2R,4R,5R)-4-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3-[[(2R,3R,5R)-3-[[(2R,3R,5R)-3-[methoxy(oxido)phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-oxidophosphinothioyl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-sulfidophosphoryl]oxyoxolan-2-yl]methoxy-oxidophosphinothioyl]oxy-5-ethyloxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 171725039
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 57297101
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 12599
[(2R,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 88971157
disodium;(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(dioxidophosphinothioyloxymethyl)oxolan-3-ol
CID 90474395
2 inverted exclamation marka-Deoxyadenosine-5 inverted exclamation marka-monophosphate Sodium salt
CID 156592426

Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] 3-sulfanylpropyl phosphate?
The IUPAC name of [(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] 3-sulfanylpropyl phosphate (CID 58369781) is [(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] 3-sulfanylpropyl phosphate.
What is the SMILES notation for [(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] 3-sulfanylpropyl phosphate?
The canonical SMILES for [(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] 3-sulfanylpropyl phosphate is CC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)CC1OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)CC1OP(=O)([O-])OCCCS.
What is the InChIKey of [(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] 3-sulfanylpropyl phosphate?
The InChIKey is XVEBDTFQIKHODX-HHSAHOSWSA-L. The full InChI is InChI=1S/C24H34N10O10P2S/c1-2-13-14(6-17(41-13)33-11-31-19-21(25)27-9-29-23(19)33)43-46(37,38)40-8-16-15(44-45(35,36)39-4-3-5-47)7-18(42-16)34-12-32-20-22(26)28-10-30-24(20)34/h9-18,47H,2-8H2,1H3,(H,35,36)(H,37,38)(H2,25,27,29)(H2,26,28,30)/p-2/t13-,14?,15?,16-,17-,18-/m1/s1.
What are the key properties of [(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] 3-sulfanylpropyl phosphate?
[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] 3-sulfanylpropyl phosphate has a molecular weight of 714.59 g/mol, XLogP of 0.88, 14 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-oxidophosphoryl]oxymethyl]oxolan-3-yl] 3-sulfanylpropyl phosphate is sourced from PubChem (CID 58369781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).