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

2-amino-9-[(1S,3R,4S,6S)-1-[[[(1S,3R,4S,6S)-1-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-7-[[(1R,3R,4S,6S)-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-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one (PubChem CID 140914080) has the molecular formula C47H61N16O20P3S3 and a molecular weight of 1359.22 g/mol. Its IUPAC name is 2-amino-9-[(1S,3R,4S,6S)-1-[[[(1S,3R,4S,6S)-1-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-7-[[(1R,3R,4S,6S)-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-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one.

Molecular Properties

Compound Name	2-amino-9-[(1S,3R,4S,6S)-1-[[[(1S,3R,4S,6S)-1-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-7-[[(1R,3R,4S,6S)-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-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
PubChem CID	140914080
Molecular Formula	C47H61N16O20P3S3
Molecular Weight	1359.22 g/mol
Exact Mass	1358.26
IUPAC Name	2-amino-9-[(1S,3R,4S,6S)-1-[[[(1S,3R,4S,6S)-1-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-7-[[(1R,3R,4S,6S)-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-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
SMILES	CC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)CC1OP(O)(=S)OC[C@]12O[C@@H](n3cnc4c(N)ncnc43)[C@@H](O[C@H]1C)C2OP(O)(=S)OC[C@]12O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](O[C@H]1C)C2OP(O)(=S)OC[C@]12O[C@@H](n3cc(C)c(N)nc3=O)[C@@H](O[C@H]1C)C2O
InChI	InChI=1S/C47H61N16O20P3S3/c1-7-22-23(8-24(77-22)60-9-17(2)33(48)56-43(60)66)81-84(68,87)72-12-46-20(5)75-28(40(79-46)62-15-54-25-35(50)52-14-53-36(25)62)31(46)83-86(70,89)73-13-47-21(6)76-29(41(80-47)63-16-55-26-37(63)58-42(51)59-38(26)65)32(47)82-85(69,88)71-11-45-19(4)74-27(30(45)64)39(78-45)61-10-18(3)34(49)57-44(61)67/h9-10,14-16,19-24,27-32,39-41,64H,7-8,11-13H2,1-6H3,(H,68,87)(H,69,88)(H,70,89)(H2,48,56,66)(H2,49,57,67)(H2,50,52,53)(H3,51,58,59,65)/t19-,20-,21-,22+,23?,24+,27-,28-,29-,30?,31?,32?,39+,40+,41+,45-,46-,47-,84?,85?,86?/m0/s1
InChIKey	ITFPRMUGSZHGBC-NRMVERHHSA-N
XLogP	-0.50
TPSA	481.94 Å²
H-Bond Donors	9
H-Bond Acceptors	35
Rotatable Bonds	20
Heavy Atoms	89
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1359.22
LogP ≤ 5	-0.50
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

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

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Related Compounds

Frequently Asked Questions

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

The IUPAC name of 2-amino-9-[(1S,3R,4S,6S)-1-[[[(1S,3R,4S,6S)-1-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-7-[[(1R,3R,4S,6S)-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-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one (CID 140914080) is 2-amino-9-[(1S,3R,4S,6S)-1-[[[(1S,3R,4S,6S)-1-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-7-[[(1R,3R,4S,6S)-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-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,4S,6S)-1-[[[(1S,3R,4S,6S)-1-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-7-[[(1R,3R,4S,6S)-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-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one?

The canonical SMILES for 2-amino-9-[(1S,3R,4S,6S)-1-[[[(1S,3R,4S,6S)-1-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-7-[[(1R,3R,4S,6S)-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-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one is CC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)CC1OP(O)(=S)OC[C@]12O[C@@H](n3cnc4c(N)ncnc43)[C@@H](O[C@H]1C)C2OP(O)(=S)OC[C@]12O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](O[C@H]1C)C2OP(O)(=S)OC[C@]12O[C@@H](n3cc(C)c(N)nc3=O)[C@@H](O[C@H]1C)C2O.

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

The InChIKey is ITFPRMUGSZHGBC-NRMVERHHSA-N. The full InChI is InChI=1S/C47H61N16O20P3S3/c1-7-22-23(8-24(77-22)60-9-17(2)33(48)56-43(60)66)81-84(68,87)72-12-46-20(5)75-28(40(79-46)62-15-54-25-35(50)52-14-53-36(25)62)31(46)83-86(70,89)73-13-47-21(6)76-29(41(80-47)63-16-55-26-37(63)58-42(51)59-38(26)65)32(47)82-85(69,88)71-11-45-19(4)74-27(30(45)64)39(78-45)61-10-18(3)34(49)57-44(61)67/h9-10,14-16,19-24,27-32,39-41,64H,7-8,11-13H2,1-6H3,(H,68,87)(H,69,88)(H,70,89)(H2,48,56,66)(H2,49,57,67)(H2,50,52,53)(H3,51,58,59,65)/t19-,20-,21-,22+,23?,24+,27-,28-,29-,30?,31?,32?,39+,40+,41+,45-,46-,47-,84?,85?,86?/m0/s1.

What are the key properties of 2-amino-9-[(1S,3R,4S,6S)-1-[[[(1S,3R,4S,6S)-1-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-7-[[(1R,3R,4S,6S)-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-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,4S,6S)-1-[[[(1S,3R,4S,6S)-1-[[[(2R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-7-[[(1R,3R,4S,6S)-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-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one is sourced from PubChem (CID 140914080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).