[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-methyloxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethyloxolan-2-yl]methyl hydrogen phosphate — IUPAC name, SMILES, InChIKey & properties

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

About [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-methyloxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethyloxolan-2-yl]methyl hydrogen phosphate

[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-methyloxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethyloxolan-2-yl]methyl hydrogen phosphate (PubChem CID 170689345) has the molecular formula C61H76F3N22O35P5 and a molecular weight of 1889.26 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-methyloxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethyloxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name	[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-methyloxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethyloxolan-2-yl]methyl hydrogen phosphate
PubChem CID	170689345
Molecular Formula	C61H76F3N22O35P5
Molecular Weight	1889.26 g/mol
Exact Mass	1888.35
IUPAC Name	[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-methyloxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethyloxolan-2-yl]methyl hydrogen phosphate
SMILES	CO[C@H]1C(OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](OC)C2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](C)C2C)[C@@H](COP(=O)(O)OC2[C@@H](COP(=O)(O)OC3[C@@H](COP(=O)(O)OC4[C@@H](C)O[C@@H](n5ccc(=O)[nH]c5=O)[C@H]4F)O[C@@H](n4ccc(N)nc4=O)[C@H]3F)O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]2F)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChI	InChI=1S/C61H76F3N22O35P5/c1-21-22(2)51(84-18-71-35-45(66)69-17-70-46(35)84)112-24(21)12-106-125(100,101)120-41-28(116-55(43(41)104-4)85-19-72-36-47(85)77-57(67)79-49(36)89)16-110-126(102,103)121-42-27(115-56(44(42)105-5)86-20-73-37-48(86)78-58(68)80-50(37)90)15-109-124(98,99)119-40-26(114-54(34(40)64)83-11-8-31(88)76-61(83)93)14-108-123(96,97)118-39-25(113-53(33(39)63)81-9-6-29(65)74-59(81)91)13-107-122(94,95)117-38-23(3)111-52(32(38)62)82-10-7-30(87)75-60(82)92/h6-11,17-28,32-34,38-44,51-56H,12-16H2,1-5H3,(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,102,103)(H2,65,74,91)(H2,66,69,70)(H,75,87,92)(H,76,88,93)(H3,67,77,79,89)(H3,68,78,80,90)/t21?,22-,23+,24+,25+,26+,27+,28+,32-,33-,34-,38?,39?,40?,41?,42?,43-,44-,51+,52+,53+,54+,55+,56+/m0/s1
InChIKey	MVXITDYXUBKXJP-MNHBXTNASA-N
XLogP	-1.99
TPSA	772.07 Å²
H-Bond Donors	13
H-Bond Acceptors	48
Rotatable Bonds	33
Heavy Atoms	126
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1889.26
LogP ≤ 5	-1.99
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

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

Analyze [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-methyloxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethyloxolan-2-yl]methyl hydrogen phosphate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-methyloxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethyloxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-methyloxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethyloxolan-2-yl]methyl hydrogen phosphate (CID 170689345) is [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-methyloxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethyloxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-methyloxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethyloxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-methyloxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethyloxolan-2-yl]methyl hydrogen phosphate is CO[C@H]1C(OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@@H](OC)C2OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](C)C2C)[C@@H](COP(=O)(O)OC2[C@@H](COP(=O)(O)OC3[C@@H](COP(=O)(O)OC4[C@@H](C)O[C@@H](n5ccc(=O)[nH]c5=O)[C@H]4F)O[C@@H](n4ccc(N)nc4=O)[C@H]3F)O[C@@H](n3ccc(=O)[nH]c3=O)[C@H]2F)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-methyloxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethyloxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is MVXITDYXUBKXJP-MNHBXTNASA-N. The full InChI is InChI=1S/C61H76F3N22O35P5/c1-21-22(2)51(84-18-71-35-45(66)69-17-70-46(35)84)112-24(21)12-106-125(100,101)120-41-28(116-55(43(41)104-4)85-19-72-36-47(85)77-57(67)79-49(36)89)16-110-126(102,103)121-42-27(115-56(44(42)105-5)86-20-73-37-48(86)78-58(68)80-50(37)90)15-109-124(98,99)119-40-26(114-54(34(40)64)83-11-8-31(88)76-61(83)93)14-108-123(96,97)118-39-25(113-53(33(39)63)81-9-6-29(65)74-59(81)91)13-107-122(94,95)117-38-23(3)111-52(32(38)62)82-10-7-30(87)75-60(82)92/h6-11,17-28,32-34,38-44,51-56H,12-16H2,1-5H3,(H,94,95)(H,96,97)(H,98,99)(H,100,101)(H,102,103)(H2,65,74,91)(H2,66,69,70)(H,75,87,92)(H,76,88,93)(H3,67,77,79,89)(H3,68,78,80,90)/t21?,22-,23+,24+,25+,26+,27+,28+,32-,33-,34-,38?,39?,40?,41?,42?,43-,44-,51+,52+,53+,54+,55+,56+/m0/s1.

What are the key properties of [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-methyloxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethyloxolan-2-yl]methyl hydrogen phosphate?

Where does this data come from?

All data for [(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-2-[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-2-methyloxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-5-(2,4-dioxopyrimidin-1-yl)-4-fluorooxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]-4-methoxyoxolan-3-yl] [(2S,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dimethyloxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 170689345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).