[(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl 6-(hexadecanoylamino)hexyl hydrogen phosphate

Name: [(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl 6-(hexadecanoylamino)hexyl hydrogen phosphate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C67H103N17O23P4S3 — CID 171724981

IUPAC[(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl 6-(hexadecanoylamino)hexyl hydrogen phosphate

SMILESCCCCCCCCCCCCCCCC(=O)NCCCCCCOP(=O)(O)OC[C@]12O[C@@H](n3cnc4c(N)ncnc43)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]2OP(=O)(S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)C[C@H]1OC

InChIInChI=1S/C67H103N17O23P4S3/c1-7-8-9-10-11-12-13-14-15-16-17-18-21-24-47(85)72-25-22-19-20-23-26-94-108(88,89)97-33-66-41(4)100-53(63(104-66)84-38-78-51-59(71)74-36-76-61(51)84)55(66)107-111(92,114)98-34-67-42(5)99-52(62(103-67)82-30-40(3)57(69)80-65(82)87)54(67)106-110(91,113)96-32-46-44(28-49(102-46)83-37-77-50-58(70)73-35-75-60(50)83)105-109(90,112)95-31-45-43(93-6)27-48(101-45)81-29-39(2)56(68)79-64(81)86/h29-30,35-38,41-46,48-49,52-55,62-63H,7-28,31-34H2,1-6H3,(H,72,85)(H,88,89)(H,90,112)(H,91,113)(H,92,114)(H2,68,79,86)(H2,69,80,87)(H2,70,73,75)(H2,71,74,76)/t41-,42-,43+,44+,45+,46+,48+,49+,52?,53?,54+,55+,62+,63+,66-,67-,109?,110?,111?/m0/s1

InChIKeyFJXJXVXXLRODEB-AGGOQKHLSA-N

MW1734.75 g/mol

LogP7.79

Rot. Bonds45

About [(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl 6-(hexadecanoylamino)hexyl hydrogen phosphate

[(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl 6-(hexadecanoylamino)hexyl hydrogen phosphate (PubChem CID 171724981) has the molecular formula C67H103N17O23P4S3 and a molecular weight of 1734.75 g/mol. Its IUPAC name is [(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl 6-(hexadecanoylamino)hexyl hydrogen phosphate.

Molecular Properties

Compound Name	[(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl 6-(hexadecanoylamino)hexyl hydrogen phosphate
PubChem CID	171724981
Molecular Formula	C67H103N17O23P4S3
Molecular Weight	1734.75 g/mol
Exact Mass	1733.55
IUPAC Name	[(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl 6-(hexadecanoylamino)hexyl hydrogen phosphate
SMILES	CCCCCCCCCCCCCCCC(=O)NCCCCCCOP(=O)(O)OC[C@]12O[C@@H](n3cnc4c(N)ncnc43)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]2OP(=O)(S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)C[C@H]1OC
InChI	InChI=1S/C67H103N17O23P4S3/c1-7-8-9-10-11-12-13-14-15-16-17-18-21-24-47(85)72-25-22-19-20-23-26-94-108(88,89)97-33-66-41(4)100-53(63(104-66)84-38-78-51-59(71)74-36-76-61(51)84)55(66)107-111(92,114)98-34-67-42(5)99-52(62(103-67)82-30-40(3)57(69)80-65(82)87)54(67)106-110(91,113)96-32-46-44(28-49(102-46)83-37-77-50-58(70)73-35-75-60(50)83)105-109(90,112)95-31-45-43(93-6)27-48(101-45)81-29-39(2)56(68)79-64(81)86/h29-30,35-38,41-46,48-49,52-55,62-63H,7-28,31-34H2,1-6H3,(H,72,85)(H,88,89)(H,90,112)(H,91,113)(H,92,114)(H2,68,79,86)(H2,69,80,87)(H2,70,73,75)(H2,71,74,76)/t41-,42-,43+,44+,45+,46+,48+,49+,52?,53?,54+,55+,62+,63+,66-,67-,109?,110?,111?/m0/s1
InChIKey	FJXJXVXXLRODEB-AGGOQKHLSA-N
XLogP	7.79
TPSA	523.44 Å²
H-Bond Donors	9
H-Bond Acceptors	38
Rotatable Bonds	45
Heavy Atoms	114
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1734.75
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze [(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl 6-(hexadecanoylamino)hexyl hydrogen phosphate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl 6-(hexadecanoylamino)hexyl hydrogen phosphate?

The IUPAC name of [(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl 6-(hexadecanoylamino)hexyl hydrogen phosphate (CID 171724981) is [(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl 6-(hexadecanoylamino)hexyl hydrogen phosphate.

What is the SMILES notation for [(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl 6-(hexadecanoylamino)hexyl hydrogen phosphate?

The canonical SMILES for [(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl 6-(hexadecanoylamino)hexyl hydrogen phosphate is CCCCCCCCCCCCCCCC(=O)NCCCCCCOP(=O)(O)OC[C@]12O[C@@H](n3cnc4c(N)ncnc43)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]2OP(=O)(S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)C[C@H]1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(N)nc2=O)C[C@H]1OC.

What is the InChIKey of [(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl 6-(hexadecanoylamino)hexyl hydrogen phosphate?

The InChIKey is FJXJXVXXLRODEB-AGGOQKHLSA-N. The full InChI is InChI=1S/C67H103N17O23P4S3/c1-7-8-9-10-11-12-13-14-15-16-17-18-21-24-47(85)72-25-22-19-20-23-26-94-108(88,89)97-33-66-41(4)100-53(63(104-66)84-38-78-51-59(71)74-36-76-61(51)84)55(66)107-111(92,114)98-34-67-42(5)99-52(62(103-67)82-30-40(3)57(69)80-65(82)87)54(67)106-110(91,113)96-32-46-44(28-49(102-46)83-37-77-50-58(70)73-35-75-60(50)83)105-109(90,112)95-31-45-43(93-6)27-48(101-45)81-29-39(2)56(68)79-64(81)86/h29-30,35-38,41-46,48-49,52-55,62-63H,7-28,31-34H2,1-6H3,(H,72,85)(H,88,89)(H,90,112)(H,91,113)(H,92,114)(H2,68,79,86)(H2,69,80,87)(H2,70,73,75)(H2,71,74,76)/t41-,42-,43+,44+,45+,46+,48+,49+,52?,53?,54+,55+,62+,63+,66-,67-,109?,110?,111?/m0/s1.

What are the key properties of [(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl 6-(hexadecanoylamino)hexyl hydrogen phosphate?

Where does this data come from?

All data for [(1S,3R,6S,7R)-7-[[(1S,3R,6S,7R)-3-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-7-[[(2R,3R,5R)-3-[[(2R,3R,5R)-5-(4-amino-5-methyl-2-oxopyrimidin-1-yl)-3-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methoxy-sulfanylphosphoryl]oxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-3-(6-aminopurin-9-yl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methyl 6-(hexadecanoylamino)hexyl hydrogen phosphate is sourced from PubChem (CID 171724981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).