[(2S,3R,5S)-3-[[(2S,3R,5S)-3-[[(2S,3R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,3R,5S)-3-[[(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2S,3R,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium — IUPAC name, SMILES, InChIKey & properties

Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About [(2S,3R,5S)-3-[[(2S,3R,5S)-3-[[(2S,3R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,3R,5S)-3-[[(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2S,3R,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium

[(2S,3R,5S)-3-[[(2S,3R,5S)-3-[[(2S,3R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,3R,5S)-3-[[(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2S,3R,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium (PubChem CID 135567338) has the molecular formula C57H74N21O36P6+ and a molecular weight of 1815.17 g/mol. Its IUPAC name is [(2S,3R,5S)-3-[[(2S,3R,5S)-3-[[(2S,3R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,3R,5S)-3-[[(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2S,3R,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium.

Molecular Properties

Compound Name	[(2S,3R,5S)-3-[[(2S,3R,5S)-3-[[(2S,3R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,3R,5S)-3-[[(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2S,3R,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium
PubChem CID	135567338
Molecular Formula	C57H74N21O36P6+
Molecular Weight	1815.17 g/mol
Exact Mass	1814.30
IUPAC Name	[(2S,3R,5S)-3-[[(2S,3R,5S)-3-[[(2S,3R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,3R,5S)-3-[[(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2S,3R,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium
SMILES	Cc1cn([C@@H]2C[C@@H](OP(=O)(O)OC[C@@H]3O[C@H](n4ccc(N)nc4=O)C[C@H]3OP(=O)(O)OC[C@@H]3O[C@H](n4cnc5c(N)ncnc54)C[C@H]3O)[C@H](COP(=O)(O)O[C@@H]3C[C@@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@H]3COP(=O)(O)O[C@@H]3C[C@@H](n4ccc(N)nc4=O)O[C@H]3COP(=O)(O)O[C@@H]3C[C@@H](n4ccc(N)nc4=O)O[C@H]3CO[P+](=O)O)O2)c(=O)[nH]c1=O
InChI	InChI=1S/C57H73N21O36P6/c1-24-14-76(57(85)72-51(24)80)44-12-29(113-119(94,95)101-18-33-27(10-42(106-33)74-6-3-38(59)68-55(74)83)111-116(88,89)99-16-31-25(79)8-40(104-31)77-22-65-46-48(61)63-21-64-49(46)77)35(108-44)19-102-120(96,97)114-30-13-45(78-23-66-47-50(78)70-53(62)71-52(47)81)109-36(30)20-103-118(92,93)112-28-11-43(75-7-4-39(60)69-56(75)84)107-34(28)17-100-117(90,91)110-26-9-41(105-32(26)15-98-115(86)87)73-5-2-37(58)67-54(73)82/h2-7,14,21-23,25-36,40-45,79H,8-13,15-20H2,1H3,(H17-,58,59,60,61,62,63,64,67,68,69,70,71,72,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97)/p+1/t25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,40+,41+,42+,43+,44+,45+/m1/s1
InChIKey	YCKVMNHBVIKKEX-BZVMKLDMSA-O
XLogP	-2.24
TPSA	797.74 Å²
H-Bond Donors	14
H-Bond Acceptors	49
Rotatable Bonds	34
Heavy Atoms	120
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1815.17
LogP ≤ 5	-2.24
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

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

Analyze [(2S,3R,5S)-3-[[(2S,3R,5S)-3-[[(2S,3R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,3R,5S)-3-[[(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2S,3R,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,5S)-3-[[(2S,3R,5S)-3-[[(2S,3R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,3R,5S)-3-[[(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2S,3R,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium?

The IUPAC name of [(2S,3R,5S)-3-[[(2S,3R,5S)-3-[[(2S,3R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,3R,5S)-3-[[(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2S,3R,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium (CID 135567338) is [(2S,3R,5S)-3-[[(2S,3R,5S)-3-[[(2S,3R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,3R,5S)-3-[[(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2S,3R,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium.

What is the SMILES notation for [(2S,3R,5S)-3-[[(2S,3R,5S)-3-[[(2S,3R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,3R,5S)-3-[[(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2S,3R,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium?

The canonical SMILES for [(2S,3R,5S)-3-[[(2S,3R,5S)-3-[[(2S,3R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,3R,5S)-3-[[(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2S,3R,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium is Cc1cn([C@@H]2C[C@@H](OP(=O)(O)OC[C@@H]3O[C@H](n4ccc(N)nc4=O)C[C@H]3OP(=O)(O)OC[C@@H]3O[C@H](n4cnc5c(N)ncnc54)C[C@H]3O)[C@H](COP(=O)(O)O[C@@H]3C[C@@H](n4cnc5c(=O)[nH]c(N)nc54)O[C@H]3COP(=O)(O)O[C@@H]3C[C@@H](n4ccc(N)nc4=O)O[C@H]3COP(=O)(O)O[C@@H]3C[C@@H](n4ccc(N)nc4=O)O[C@H]3CO[P+](=O)O)O2)c(=O)[nH]c1=O.

What is the InChIKey of [(2S,3R,5S)-3-[[(2S,3R,5S)-3-[[(2S,3R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,3R,5S)-3-[[(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2S,3R,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium?

The InChIKey is YCKVMNHBVIKKEX-BZVMKLDMSA-O. The full InChI is InChI=1S/C57H73N21O36P6/c1-24-14-76(57(85)72-51(24)80)44-12-29(113-119(94,95)101-18-33-27(10-42(106-33)74-6-3-38(59)68-55(74)83)111-116(88,89)99-16-31-25(79)8-40(104-31)77-22-65-46-48(61)63-21-64-49(46)77)35(108-44)19-102-120(96,97)114-30-13-45(78-23-66-47-50(78)70-53(62)71-52(47)81)109-36(30)20-103-118(92,93)112-28-11-43(75-7-4-39(60)69-56(75)84)107-34(28)17-100-117(90,91)110-26-9-41(105-32(26)15-98-115(86)87)73-5-2-37(58)67-54(73)82/h2-7,14,21-23,25-36,40-45,79H,8-13,15-20H2,1H3,(H17-,58,59,60,61,62,63,64,67,68,69,70,71,72,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97)/p+1/t25-,26-,27-,28-,29-,30-,31+,32+,33+,34+,35+,36+,40+,41+,42+,43+,44+,45+/m1/s1.

What are the key properties of [(2S,3R,5S)-3-[[(2S,3R,5S)-3-[[(2S,3R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,3R,5S)-3-[[(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2S,3R,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium?

Where does this data come from?

All data for [(2S,3R,5S)-3-[[(2S,3R,5S)-3-[[(2S,3R,5S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[[(2S,3R,5S)-3-[[(2S,3R,5S)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2S,3R,5S)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(4-amino-2-oxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxy-oxophosphanium is sourced from PubChem (CID 135567338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).