1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione — IUPAC name, SMILES, InChIKey & properties

Name: 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 135442558) has the molecular formula C60H69N16O21P3S3 and a molecular weight of 1539.43 g/mol. Its IUPAC name is 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name	1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID	135442558
Molecular Formula	C60H69N16O21P3S3
Molecular Weight	1539.43 g/mol
Exact Mass	1538.32
IUPAC Name	1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILES	COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)nc(N)nc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1
InChI	InChI=1S/C60H69N16O21P3S3/c1-30-23-74(59(81)72-54(30)78)47-21-39(97-100(84,103)89-26-42-38(20-46(93-42)73-18-17-44(61)67-58(73)80)96-98(82,101)88-25-40-36(77)19-45(91-40)75-28-65-49-51(62)68-56(63)69-52(49)75)43(94-47)27-90-99(83,102)95-37-22-48(76-29-66-50-53(76)70-57(64)71-55(50)79)92-41(37)24-87-60(31-7-5-4-6-8-31,32-9-13-34(85-2)14-10-32)33-11-15-35(86-3)16-12-33/h4-18,23,28-29,36-43,45-48,77H,19-22,24-27H2,1-3H3,(H,82,101)(H,83,102)(H,84,103)(H2,61,67,80)(H,72,78,81)(H4,62,63,68,69)(H3,64,70,71,79)/t36-,37-,38-,39-,40+,41+,42+,43+,45+,46+,47+,48+,98?,99?,100?/m0/s1
InChIKey	FYEBWLFLTDXBLT-JGVRWITJSA-N
XLogP	2.80
TPSA	501.91 Å²
H-Bond Donors	10
H-Bond Acceptors	35
Rotatable Bonds	27
Heavy Atoms	103
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1539.43
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

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

Analyze 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 135442558) is 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)C[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C[C@@H]2OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(N)nc(N)nc43)C[C@@H]2O)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is FYEBWLFLTDXBLT-JGVRWITJSA-N. The full InChI is InChI=1S/C60H69N16O21P3S3/c1-30-23-74(59(81)72-54(30)78)47-21-39(97-100(84,103)89-26-42-38(20-46(93-42)73-18-17-44(61)67-58(73)80)96-98(82,101)88-25-40-36(77)19-45(91-40)75-28-65-49-51(62)68-56(63)69-52(49)75)43(94-47)27-90-99(83,102)95-37-22-48(76-29-66-50-53(76)70-57(64)71-55(50)79)92-41(37)24-87-60(31-7-5-4-6-8-31,32-9-13-34(85-2)14-10-32)33-11-15-35(86-3)16-12-33/h4-18,23,28-29,36-43,45-48,77H,19-22,24-27H2,1-3H3,(H,82,101)(H,83,102)(H,84,103)(H2,61,67,80)(H,72,78,81)(H4,62,63,68,69)(H3,64,70,71,79)/t36-,37-,38-,39-,40+,41+,42+,43+,45+,46+,47+,48+,98?,99?,100?/m0/s1.

What are the key properties of 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

Where does this data come from?

All data for 1-[(2R,4S,5R)-5-[[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,5R)-5-(2,6-diaminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 135442558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).