2-amino-9-[(5S)-5-[[(1S,2R,4S,6S)-7-(6-aminopurin-9-yl)-4-hydroxy-2-methyl-3,8-dioxabicyclo[4.2.1]nonan-4-yl]methoxymethyl]oxolan-2-yl]-1H-purin-6-one

C24H30N10O6 — CID 174256506

IUPAC2-amino-9-[(5S)-5-[[(1S,2R,4S,6S)-7-(6-aminopurin-9-yl)-4-hydroxy-2-methyl-3,8-dioxabicyclo[4.2.1]nonan-4-yl]methoxymethyl]oxolan-2-yl]-1H-purin-6-one
SMILESC[C@H]1O[C@](O)(COC[C@@H]2CCC(n3cnc4c(=O)[nH]c(N)nc43)O2)C[C@@H]2C[C@@H]1OC2n1cnc2c(N)ncnc21
InChIInChI=1S/C24H30N10O6/c1-11-14-4-12(22(39-14)34-10-29-16-18(25)27-8-28-19(16)34)5-24(36,40-11)7-37-6-13-2-3-15(38-13)33-9-30-17-20(33)31-23(26)32-21(17)35/h8-15,22,36H,2-7H2,1H3,(H2,25,27,28)(H3,26,31,32,35)/t11-,12+,13+,14+,15?,22?,24+/m1/s1
InChIKeyNUNJQULZWKGELG-IKUZIMKOSA-N
MW554.57 g/mol
LogP0.22
Rot. Bonds6

About 2-amino-9-[(5S)-5-[[(1S,2R,4S,6S)-7-(6-aminopurin-9-yl)-4-hydroxy-2-methyl-3,8-dioxabicyclo[4.2.1]nonan-4-yl]methoxymethyl]oxolan-2-yl]-1H-purin-6-one

2-amino-9-[(5S)-5-[[(1S,2R,4S,6S)-7-(6-aminopurin-9-yl)-4-hydroxy-2-methyl-3,8-dioxabicyclo[4.2.1]nonan-4-yl]methoxymethyl]oxolan-2-yl]-1H-purin-6-one (PubChem CID 174256506) has the molecular formula C24H30N10O6 and a molecular weight of 554.57 g/mol. Its IUPAC name is 2-amino-9-[(5S)-5-[[(1S,2R,4S,6S)-7-(6-aminopurin-9-yl)-4-hydroxy-2-methyl-3,8-dioxabicyclo[4.2.1]nonan-4-yl]methoxymethyl]oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(5S)-5-[[(1S,2R,4S,6S)-7-(6-aminopurin-9-yl)-4-hydroxy-2-methyl-3,8-dioxabicyclo[4.2.1]nonan-4-yl]methoxymethyl]oxolan-2-yl]-1H-purin-6-one
PubChem CID174256506
Molecular FormulaC24H30N10O6
Molecular Weight554.57 g/mol
Exact Mass554.23
IUPAC Name2-amino-9-[(5S)-5-[[(1S,2R,4S,6S)-7-(6-aminopurin-9-yl)-4-hydroxy-2-methyl-3,8-dioxabicyclo[4.2.1]nonan-4-yl]methoxymethyl]oxolan-2-yl]-1H-purin-6-one
SMILESC[C@H]1O[C@](O)(COC[C@@H]2CCC(n3cnc4c(=O)[nH]c(N)nc43)O2)C[C@@H]2C[C@@H]1OC2n1cnc2c(N)ncnc21
InChIInChI=1S/C24H30N10O6/c1-11-14-4-12(22(39-14)34-10-29-16-18(25)27-8-28-19(16)34)5-24(36,40-11)7-37-6-13-2-3-15(38-13)33-9-30-17-20(33)31-23(26)32-21(17)35/h8-15,22,36H,2-7H2,1H3,(H2,25,27,28)(H3,26,31,32,35)/t11-,12+,13+,14+,15?,22?,24+/m1/s1
InChIKeyNUNJQULZWKGELG-IKUZIMKOSA-N
XLogP0.22
TPSA216.36 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.57
LogP ≤ 50.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 2-amino-9-[(5S)-5-[[(1S,2R,4S,6S)-7-(6-aminopurin-9-yl)-4-hydroxy-2-methyl-3,8-dioxabicyclo[4.2.1]nonan-4-yl]methoxymethyl]oxolan-2-yl]-1H-purin-6-one with MolForge

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Related Compounds

[[(2R,3S)-3-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-methylphosphinic acid
CID 170295522
[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-sulfanylphosphinous acid
CID 170608283
2-amino-9-[5-(methylphosphanyloxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 142386439
[[(2S,3S,5R)-2-[[amino(hydroxy)phosphinothioyl]oxymethyl]-5-(6-aminopurin-9-yl)oxolan-3-yl]amino]-[[(2S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]-oxophosphanium
CID 137421145
[5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium
CID 137081386
[[(2S,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136722914
2-amino-9-[(2R,5S)-5-(hydrazinylmethyl)oxolan-2-yl]-1H-purin-6-one
CID 137213095
[5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methyl [5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 135470168
2-amino-9-[(6S,8R,14R,16R,17S)-16-(6-aminopurin-9-yl)-3,11,17-trihydroxy-6-(hydroxymethyl)-3,11-dioxo-2,4,7,10,12,15-hexaoxa-3λ5,11λ5-diphosphabicyclo[12.3.0]heptadecan-8-yl]-1H-purin-6-one
CID 140966239
2-amino-9-[(2R,3S,5S)-5-(methoxymethyl)-3-methyloxolan-2-yl]-1H-purin-6-one
CID 144985591
(6R,8R,15R,17R)-17-(2-amino-6-oxo-1H-purin-9-yl)-8-(6-aminopurin-9-yl)-9,18-dihydroxy-7,16-dioxa-2,11-diazatricyclo[13.2.1.06,10]octadecane-3,12-dione
CID 174024517
2-amino-9-[(6R,8R,9S,15R,17R,18S)-17-(6-aminopurin-9-yl)-3,9,12,18-tetrahydroxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-1H-purin-6-one
CID 136969326

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(5S)-5-[[(1S,2R,4S,6S)-7-(6-aminopurin-9-yl)-4-hydroxy-2-methyl-3,8-dioxabicyclo[4.2.1]nonan-4-yl]methoxymethyl]oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(5S)-5-[[(1S,2R,4S,6S)-7-(6-aminopurin-9-yl)-4-hydroxy-2-methyl-3,8-dioxabicyclo[4.2.1]nonan-4-yl]methoxymethyl]oxolan-2-yl]-1H-purin-6-one (CID 174256506) is 2-amino-9-[(5S)-5-[[(1S,2R,4S,6S)-7-(6-aminopurin-9-yl)-4-hydroxy-2-methyl-3,8-dioxabicyclo[4.2.1]nonan-4-yl]methoxymethyl]oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(5S)-5-[[(1S,2R,4S,6S)-7-(6-aminopurin-9-yl)-4-hydroxy-2-methyl-3,8-dioxabicyclo[4.2.1]nonan-4-yl]methoxymethyl]oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(5S)-5-[[(1S,2R,4S,6S)-7-(6-aminopurin-9-yl)-4-hydroxy-2-methyl-3,8-dioxabicyclo[4.2.1]nonan-4-yl]methoxymethyl]oxolan-2-yl]-1H-purin-6-one is C[C@H]1O[C@](O)(COC[C@@H]2CCC(n3cnc4c(=O)[nH]c(N)nc43)O2)C[C@@H]2C[C@@H]1OC2n1cnc2c(N)ncnc21.
What is the InChIKey of 2-amino-9-[(5S)-5-[[(1S,2R,4S,6S)-7-(6-aminopurin-9-yl)-4-hydroxy-2-methyl-3,8-dioxabicyclo[4.2.1]nonan-4-yl]methoxymethyl]oxolan-2-yl]-1H-purin-6-one?
The InChIKey is NUNJQULZWKGELG-IKUZIMKOSA-N. The full InChI is InChI=1S/C24H30N10O6/c1-11-14-4-12(22(39-14)34-10-29-16-18(25)27-8-28-19(16)34)5-24(36,40-11)7-37-6-13-2-3-15(38-13)33-9-30-17-20(33)31-23(26)32-21(17)35/h8-15,22,36H,2-7H2,1H3,(H2,25,27,28)(H3,26,31,32,35)/t11-,12+,13+,14+,15?,22?,24+/m1/s1.
What are the key properties of 2-amino-9-[(5S)-5-[[(1S,2R,4S,6S)-7-(6-aminopurin-9-yl)-4-hydroxy-2-methyl-3,8-dioxabicyclo[4.2.1]nonan-4-yl]methoxymethyl]oxolan-2-yl]-1H-purin-6-one?
2-amino-9-[(5S)-5-[[(1S,2R,4S,6S)-7-(6-aminopurin-9-yl)-4-hydroxy-2-methyl-3,8-dioxabicyclo[4.2.1]nonan-4-yl]methoxymethyl]oxolan-2-yl]-1H-purin-6-one has a molecular weight of 554.57 g/mol, XLogP of 0.22, 6 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(5S)-5-[[(1S,2R,4S,6S)-7-(6-aminopurin-9-yl)-4-hydroxy-2-methyl-3,8-dioxabicyclo[4.2.1]nonan-4-yl]methoxymethyl]oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 174256506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).