[[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(3S,7R)-3,4,5,7,8-pentahydroxy-6-methoxyoctyl] hydrogen phosphate

C22H37N5O16P2 — CID 166946570

IUPAC[[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(3S,7R)-3,4,5,7,8-pentahydroxy-6-methoxyoctyl] hydrogen phosphate
SMILESCOC(C(O)C(O)[C@@H](O)CCOP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C2OC(C)(C)OC12)[C@H](O)CO
InChIInChI=1S/C22H37N5O16P2/c1-22(2)41-17-12(40-21(18(17)42-22)27-9-26-13-19(23)24-8-25-20(13)27)7-39-45(35,36)43-44(33,34)38-5-4-10(29)14(31)15(32)16(37-3)11(30)6-28/h8-12,14-18,21,28-32H,4-7H2,1-3H3,(H,33,34)(H,35,36)(H2,23,24,25)/t10-,11+,12?,14?,15?,16?,17?,18?,21?/m0/s1
InChIKeySOUZUIVTWZWREH-BBLDTKAKSA-N
MW689.50 g/mol
LogP-2.08
Rot. Bonds16

About [[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(3S,7R)-3,4,5,7,8-pentahydroxy-6-methoxyoctyl] hydrogen phosphate

[[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(3S,7R)-3,4,5,7,8-pentahydroxy-6-methoxyoctyl] hydrogen phosphate (PubChem CID 166946570) has the molecular formula C22H37N5O16P2 and a molecular weight of 689.50 g/mol. Its IUPAC name is [[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(3S,7R)-3,4,5,7,8-pentahydroxy-6-methoxyoctyl] hydrogen phosphate.

Molecular Properties

Compound Name[[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(3S,7R)-3,4,5,7,8-pentahydroxy-6-methoxyoctyl] hydrogen phosphate
PubChem CID166946570
Molecular FormulaC22H37N5O16P2
Molecular Weight689.50 g/mol
Exact Mass689.17
IUPAC Name[[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(3S,7R)-3,4,5,7,8-pentahydroxy-6-methoxyoctyl] hydrogen phosphate
SMILESCOC(C(O)C(O)[C@@H](O)CCOP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C2OC(C)(C)OC12)[C@H](O)CO
InChIInChI=1S/C22H37N5O16P2/c1-22(2)41-17-12(40-21(18(17)42-22)27-9-26-13-19(23)24-8-25-20(13)27)7-39-45(35,36)43-44(33,34)38-5-4-10(29)14(31)15(32)16(37-3)11(30)6-28/h8-12,14-18,21,28-32H,4-7H2,1-3H3,(H,33,34)(H,35,36)(H2,23,24,25)/t10-,11+,12?,14?,15?,16?,17?,18?,21?/m0/s1
InChIKeySOUZUIVTWZWREH-BBLDTKAKSA-N
XLogP-2.08
TPSA309.98 Ų
H-Bond Donors8
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500689.50
LogP ≤ 5-2.08
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze [[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(3S,7R)-3,4,5,7,8-pentahydroxy-6-methoxyoctyl] hydrogen phosphate with MolForge

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Related Compounds

[[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(6S)-1,2,3,4,6,7-hexahydroxy-5-methylheptyl] hydrogen phosphate
CID 155096086
[(4S,6S)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl phosphono hydrogen phosphate
CID 58971959
[(4R,6R)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 2823635
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 67908290
CID 172640163
CID 172640163
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(pentoxy)phosphoryl] hydrogen phosphate
CID 71507522
2-[[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxyethyl acetate
CID 87347038
[(3aR,4R,6R,6aR)-4-(6-amino-2-ethynylpurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl dihydrogen phosphate
CID 23656772
[[(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
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 16760274
[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 174305706
9-[(3aR,4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 168832119

Frequently Asked Questions

What is the IUPAC name of [[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(3S,7R)-3,4,5,7,8-pentahydroxy-6-methoxyoctyl] hydrogen phosphate?
The IUPAC name of [[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(3S,7R)-3,4,5,7,8-pentahydroxy-6-methoxyoctyl] hydrogen phosphate (CID 166946570) is [[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(3S,7R)-3,4,5,7,8-pentahydroxy-6-methoxyoctyl] hydrogen phosphate.
What is the SMILES notation for [[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(3S,7R)-3,4,5,7,8-pentahydroxy-6-methoxyoctyl] hydrogen phosphate?
The canonical SMILES for [[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(3S,7R)-3,4,5,7,8-pentahydroxy-6-methoxyoctyl] hydrogen phosphate is COC(C(O)C(O)[C@@H](O)CCOP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C2OC(C)(C)OC12)[C@H](O)CO.
What is the InChIKey of [[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(3S,7R)-3,4,5,7,8-pentahydroxy-6-methoxyoctyl] hydrogen phosphate?
The InChIKey is SOUZUIVTWZWREH-BBLDTKAKSA-N. The full InChI is InChI=1S/C22H37N5O16P2/c1-22(2)41-17-12(40-21(18(17)42-22)27-9-26-13-19(23)24-8-25-20(13)27)7-39-45(35,36)43-44(33,34)38-5-4-10(29)14(31)15(32)16(37-3)11(30)6-28/h8-12,14-18,21,28-32H,4-7H2,1-3H3,(H,33,34)(H,35,36)(H2,23,24,25)/t10-,11+,12?,14?,15?,16?,17?,18?,21?/m0/s1.
What are the key properties of [[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(3S,7R)-3,4,5,7,8-pentahydroxy-6-methoxyoctyl] hydrogen phosphate?
[[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(3S,7R)-3,4,5,7,8-pentahydroxy-6-methoxyoctyl] hydrogen phosphate has a molecular weight of 689.50 g/mol, XLogP of -2.08, 16 rotatable bonds, 8 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-hydroxyphosphoryl] [(3S,7R)-3,4,5,7,8-pentahydroxy-6-methoxyoctyl] hydrogen phosphate is sourced from PubChem (CID 166946570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).