2-amino-9-[(1S,3R,6S,7R)-7-[[(1R,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-1-[[[(1S,3R,6S,7R)-3-(6-aminopurin-9-yl)-1-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one — IUPAC name, SMILES, InChIKey & properties

Name: 2-amino-9-[(1S,3R,6S,7R)-7-[[(1R,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-1-[[[(1S,3R,6S,7R)-3-(6-aminopurin-9-yl)-1-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 2-amino-9-[(1S,3R,6S,7R)-7-[[(1R,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-1-[[[(1S,3R,6S,7R)-3-(6-aminopurin-9-yl)-1-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one

2-amino-9-[(1S,3R,6S,7R)-7-[[(1R,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-1-[[[(1S,3R,6S,7R)-3-(6-aminopurin-9-yl)-1-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one (PubChem CID 153303873) has the molecular formula C47H59N18O19P3S3 and a molecular weight of 1369.22 g/mol. Its IUPAC name is 2-amino-9-[(1S,3R,6S,7R)-7-[[(1R,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-1-[[[(1S,3R,6S,7R)-3-(6-aminopurin-9-yl)-1-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one.

Molecular Properties

Compound Name	2-amino-9-[(1S,3R,6S,7R)-7-[[(1R,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-1-[[[(1S,3R,6S,7R)-3-(6-aminopurin-9-yl)-1-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
PubChem CID	153303873
Molecular Formula	C47H59N18O19P3S3
Molecular Weight	1369.22 g/mol
Exact Mass	1368.26
IUPAC Name	2-amino-9-[(1S,3R,6S,7R)-7-[[(1R,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-1-[[[(1S,3R,6S,7R)-3-(6-aminopurin-9-yl)-1-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
SMILES	CC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@H]1OP(O)(=S)OC[C@]12O[C@@H](n3cnc4c(N)ncnc43)C(O[C@H]1C)[C@H]2OP(O)(=S)OC[C@]12O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C(O[C@H]1C)[C@H]2OP(O)(=S)OC[C@]12O[C@@H](n3cc(C)c(N)nc3=O)C(O[C@H]1C)[C@H]2O
InChI	InChI=1S/C47H59N18O19P3S3/c1-6-21-22(7-23(78-21)63-14-56-24-34(49)52-12-54-36(24)63)82-85(69,88)73-10-46-19(4)76-28(41(80-46)64-15-57-25-35(50)53-13-55-37(25)64)31(46)84-87(71,90)74-11-47-20(5)77-29(42(81-47)65-16-58-26-38(65)60-43(51)61-39(26)67)32(47)83-86(70,89)72-9-45-18(3)75-27(30(45)66)40(79-45)62-8-17(2)33(48)59-44(62)68/h8,12-16,18-23,27-32,40-42,66H,6-7,9-11H2,1-5H3,(H,69,88)(H,70,89)(H,71,90)(H2,48,59,68)(H2,49,52,54)(H2,50,53,55)(H3,51,60,61,67)/t18-,19-,20-,21+,22+,23+,27?,28?,29?,30+,31+,32+,40+,41+,42+,45-,46-,47-,85?,86?,87?/m0/s1
InChIKey	OLPAFCHAHNMQLB-HKIJFMAHSA-N
XLogP	-0.23
TPSA	490.65 Å²
H-Bond Donors	9
H-Bond Acceptors	36
Rotatable Bonds	20
Heavy Atoms	90
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1369.22
LogP ≤ 5	-0.23
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Analyze 2-amino-9-[(1S,3R,6S,7R)-7-[[(1R,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-1-[[[(1S,3R,6S,7R)-3-(6-aminopurin-9-yl)-1-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1S,3R,6S,7R)-7-[[(1R,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-1-[[[(1S,3R,6S,7R)-3-(6-aminopurin-9-yl)-1-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one?

The IUPAC name of 2-amino-9-[(1S,3R,6S,7R)-7-[[(1R,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-1-[[[(1S,3R,6S,7R)-3-(6-aminopurin-9-yl)-1-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one (CID 153303873) is 2-amino-9-[(1S,3R,6S,7R)-7-[[(1R,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-1-[[[(1S,3R,6S,7R)-3-(6-aminopurin-9-yl)-1-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one.

What is the SMILES notation for 2-amino-9-[(1S,3R,6S,7R)-7-[[(1R,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-1-[[[(1S,3R,6S,7R)-3-(6-aminopurin-9-yl)-1-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1S,3R,6S,7R)-7-[[(1R,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-1-[[[(1S,3R,6S,7R)-3-(6-aminopurin-9-yl)-1-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one is CC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@H]1OP(O)(=S)OC[C@]12O[C@@H](n3cnc4c(N)ncnc43)C(O[C@H]1C)[C@H]2OP(O)(=S)OC[C@]12O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C(O[C@H]1C)[C@H]2OP(O)(=S)OC[C@]12O[C@@H](n3cc(C)c(N)nc3=O)C(O[C@H]1C)[C@H]2O.

What is the InChIKey of 2-amino-9-[(1S,3R,6S,7R)-7-[[(1R,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-1-[[[(1S,3R,6S,7R)-3-(6-aminopurin-9-yl)-1-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one?

The InChIKey is OLPAFCHAHNMQLB-HKIJFMAHSA-N. The full InChI is InChI=1S/C47H59N18O19P3S3/c1-6-21-22(7-23(78-21)63-14-56-24-34(49)52-12-54-36(24)63)82-85(69,88)73-10-46-19(4)76-28(41(80-46)64-15-57-25-35(50)53-13-55-37(25)64)31(46)84-87(71,90)74-11-47-20(5)77-29(42(81-47)65-16-58-26-38(65)60-43(51)61-39(26)67)32(47)83-86(70,89)72-9-45-18(3)75-27(30(45)66)40(79-45)62-8-17(2)33(48)59-44(62)68/h8,12-16,18-23,27-32,40-42,66H,6-7,9-11H2,1-5H3,(H,69,88)(H,70,89)(H,71,90)(H2,48,59,68)(H2,49,52,54)(H2,50,53,55)(H3,51,60,61,67)/t18-,19-,20-,21+,22+,23+,27?,28?,29?,30+,31+,32+,40+,41+,42+,45-,46-,47-,85?,86?,87?/m0/s1.

What are the key properties of 2-amino-9-[(1S,3R,6S,7R)-7-[[(1R,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-1-[[[(1S,3R,6S,7R)-3-(6-aminopurin-9-yl)-1-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one?

Where does this data come from?

All data for 2-amino-9-[(1S,3R,6S,7R)-7-[[(1R,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-1-[[[(1S,3R,6S,7R)-3-(6-aminopurin-9-yl)-1-[[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one is sourced from PubChem (CID 153303873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).