[(1R,13R,14S)-5-amino-7-oxo-11,16-dioxa-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3(8),4,9-trien-14-yl] [(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate

C50H63N13O32P4 — CID 136842154

IUPAC[(1R,13R,14S)-5-amino-7-oxo-11,16-dioxa-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3(8),4,9-trien-14-yl] [(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
SMILESCc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H]4O[C@@H]3COc3nc5c(=O)[nH]c(N)nc5n34)O2)c(=O)[nH]c1=O
InChIInChI=1S/C50H63N13O32P4/c1-19-10-59(46(70)55-40(19)65)33-5-23(64)28(87-33)15-83-96(74,75)92-24-6-34(60-11-20(2)41(66)56-47(60)71)88-30(24)16-84-97(76,77)93-25-7-35(61-12-21(3)42(67)57-48(61)72)89-31(25)17-85-98(78,79)94-26-8-36(62-13-22(4)43(68)58-49(62)73)90-32(26)18-86-99(80,81)95-27-9-37-63-39-38(44(69)54-45(51)53-39)52-50(63)82-14-29(27)91-37/h10-13,23-37,64H,5-9,14-18H2,1-4H3,(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,55,65,70)(H,56,66,71)(H,57,67,72)(H,58,68,73)(H3,51,53,54,69)/t23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+/m0/s1
InChIKeyIXWUOHRNOJRDBH-VPJHAAKXSA-N
MW1482.01 g/mol
LogP-2.66
Rot. Bonds24

About [(1R,13R,14S)-5-amino-7-oxo-11,16-dioxa-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3(8),4,9-trien-14-yl] [(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate

[(1R,13R,14S)-5-amino-7-oxo-11,16-dioxa-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3(8),4,9-trien-14-yl] [(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate (PubChem CID 136842154) has the molecular formula C50H63N13O32P4 and a molecular weight of 1482.01 g/mol. Its IUPAC name is [(1R,13R,14S)-5-amino-7-oxo-11,16-dioxa-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3(8),4,9-trien-14-yl] [(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name[(1R,13R,14S)-5-amino-7-oxo-11,16-dioxa-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3(8),4,9-trien-14-yl] [(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
PubChem CID136842154
Molecular FormulaC50H63N13O32P4
Molecular Weight1482.01 g/mol
Exact Mass1481.27
IUPAC Name[(1R,13R,14S)-5-amino-7-oxo-11,16-dioxa-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3(8),4,9-trien-14-yl] [(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
SMILESCc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H]4O[C@@H]3COc3nc5c(=O)[nH]c(N)nc5n34)O2)c(=O)[nH]c1=O
InChIInChI=1S/C50H63N13O32P4/c1-19-10-59(46(70)55-40(19)65)33-5-23(64)28(87-33)15-83-96(74,75)92-24-6-34(60-11-20(2)41(66)56-47(60)71)88-30(24)16-84-97(76,77)93-25-7-35(61-12-21(3)42(67)57-48(61)72)89-31(25)17-85-98(78,79)94-26-8-36(62-13-22(4)43(68)58-49(62)73)90-32(26)18-86-99(80,81)95-27-9-37-63-39-38(44(69)54-45(51)53-39)52-50(63)82-14-29(27)91-37/h10-13,23-37,64H,5-9,14-18H2,1-4H3,(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,55,65,70)(H,56,66,71)(H,57,67,72)(H,58,68,73)(H3,51,53,54,69)/t23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+/m0/s1
InChIKeyIXWUOHRNOJRDBH-VPJHAAKXSA-N
XLogP-2.66
TPSA607.68 Ų
H-Bond Donors11
H-Bond Acceptors36
Rotatable Bonds24
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001482.01
LogP ≤ 5-2.66
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

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

Analyze [(1R,13R,14S)-5-amino-7-oxo-11,16-dioxa-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3(8),4,9-trien-14-yl] [(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,13R,14S)-5-amino-7-oxo-11,16-dioxa-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3(8),4,9-trien-14-yl] [(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of [(1R,13R,14S)-5-amino-7-oxo-11,16-dioxa-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3(8),4,9-trien-14-yl] [(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate (CID 136842154) is [(1R,13R,14S)-5-amino-7-oxo-11,16-dioxa-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3(8),4,9-trien-14-yl] [(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for [(1R,13R,14S)-5-amino-7-oxo-11,16-dioxa-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3(8),4,9-trien-14-yl] [(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for [(1R,13R,14S)-5-amino-7-oxo-11,16-dioxa-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3(8),4,9-trien-14-yl] [(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate is Cc1cn([C@H]2C[C@H](OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)OC[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)[C@@H](COP(=O)(O)O[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O[C@H]3C[C@H]4O[C@@H]3COc3nc5c(=O)[nH]c(N)nc5n34)O2)c(=O)[nH]c1=O.
What is the InChIKey of [(1R,13R,14S)-5-amino-7-oxo-11,16-dioxa-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3(8),4,9-trien-14-yl] [(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is IXWUOHRNOJRDBH-VPJHAAKXSA-N. The full InChI is InChI=1S/C50H63N13O32P4/c1-19-10-59(46(70)55-40(19)65)33-5-23(64)28(87-33)15-83-96(74,75)92-24-6-34(60-11-20(2)41(66)56-47(60)71)88-30(24)16-84-97(76,77)93-25-7-35(61-12-21(3)42(67)57-48(61)72)89-31(25)17-85-98(78,79)94-26-8-36(62-13-22(4)43(68)58-49(62)73)90-32(26)18-86-99(80,81)95-27-9-37-63-39-38(44(69)54-45(51)53-39)52-50(63)82-14-29(27)91-37/h10-13,23-37,64H,5-9,14-18H2,1-4H3,(H,74,75)(H,76,77)(H,78,79)(H,80,81)(H,55,65,70)(H,56,66,71)(H,57,67,72)(H,58,68,73)(H3,51,53,54,69)/t23-,24-,25-,26-,27-,28+,29+,30+,31+,32+,33+,34+,35+,36+,37+/m0/s1.
What are the key properties of [(1R,13R,14S)-5-amino-7-oxo-11,16-dioxa-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3(8),4,9-trien-14-yl] [(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?
[(1R,13R,14S)-5-amino-7-oxo-11,16-dioxa-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3(8),4,9-trien-14-yl] [(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 1482.01 g/mol, XLogP of -2.66, 24 rotatable bonds, 11 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,13R,14S)-5-amino-7-oxo-11,16-dioxa-2,4,6,9-tetrazatetracyclo[11.2.1.02,10.03,8]hexadeca-3(8),4,9-trien-14-yl] [(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-[hydroxy-[[(2R,3S,5R)-3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 136842154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).