[(2R,3S,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl methyl hydrogen phosphate

Name: [(2R,3S,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl methyl hydrogen phosphate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C37H53N10O26P3 — CID 102378681

IUPAC[(2R,3S,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl methyl hydrogen phosphate

SMILESCO[C@H]1O[C@H](CO[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3ccc(N)nc3=O)O[C@@H]2COP(=O)(O)O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)OC)[C@@H](O)[C@H](O)[C@H]1O

InChIInChI=1S/C37H53N10O26P3/c1-14-7-46(37(55)44-32(14)53)21-6-15(16(68-21)9-65-74(56,57)63-3)72-75(58,59)66-11-19-29(27(52)33(70-19)45-5-4-20(38)43-36(45)54)73-76(60,61)67-10-18-28(64-8-17-23(48)24(49)25(50)35(62-2)71-17)26(51)34(69-18)47-13-42-22-30(39)40-12-41-31(22)47/h4-5,7,12-13,15-19,21,23-29,33-35,48-52H,6,8-11H2,1-3H3,(H,56,57)(H,58,59)(H,60,61)(H2,38,43,54)(H2,39,40,41)(H,44,53,55)/t15-,16+,17+,18+,19+,21+,23+,24-,25+,26+,27+,28+,29+,33+,34+,35-/m0/s1

InChIKeyUUNLRCJMBPWLJN-VZJGIQTNSA-N

MW1146.80 g/mol

LogP-4.48

Rot. Bonds21

About [(2R,3S,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl methyl hydrogen phosphate

[(2R,3S,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl methyl hydrogen phosphate (PubChem CID 102378681) has the molecular formula C37H53N10O26P3 and a molecular weight of 1146.80 g/mol. Its IUPAC name is [(2R,3S,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl methyl hydrogen phosphate.

Molecular Properties

Compound Name	[(2R,3S,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl methyl hydrogen phosphate
PubChem CID	102378681
Molecular Formula	C37H53N10O26P3
Molecular Weight	1146.80 g/mol
Exact Mass	1146.23
IUPAC Name	[(2R,3S,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl methyl hydrogen phosphate
SMILES	CO[C@H]1O[C@H](CO[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3ccc(N)nc3=O)O[C@@H]2COP(=O)(O)O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)OC)[C@@H](O)[C@H](O)[C@H]1O
InChI	InChI=1S/C37H53N10O26P3/c1-14-7-46(37(55)44-32(14)53)21-6-15(16(68-21)9-65-74(56,57)63-3)72-75(58,59)66-11-19-29(27(52)33(70-19)45-5-4-20(38)43-36(45)54)73-76(60,61)67-10-18-28(64-8-17-23(48)24(49)25(50)35(62-2)71-17)26(51)34(69-18)47-13-42-22-30(39)40-12-41-31(22)47/h4-5,7,12-13,15-19,21,23-29,33-35,48-52H,6,8-11H2,1-3H3,(H,56,57)(H,58,59)(H,60,61)(H2,38,43,54)(H2,39,40,41)(H,44,53,55)/t15-,16+,17+,18+,19+,21+,23+,24-,25+,26+,27+,28+,29+,33+,34+,35-/m0/s1
InChIKey	UUNLRCJMBPWLJN-VZJGIQTNSA-N
XLogP	-4.48
TPSA	509.20 Å²
H-Bond Donors	11
H-Bond Acceptors	32
Rotatable Bonds	21
Heavy Atoms	76
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1146.80
LogP ≤ 5	-4.48
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Analyze [(2R,3S,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl methyl hydrogen phosphate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl methyl hydrogen phosphate?

The IUPAC name of [(2R,3S,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl methyl hydrogen phosphate (CID 102378681) is [(2R,3S,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl methyl hydrogen phosphate.

What is the SMILES notation for [(2R,3S,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl methyl hydrogen phosphate?

The canonical SMILES for [(2R,3S,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl methyl hydrogen phosphate is CO[C@H]1O[C@H](CO[C@H]2[C@@H](O)[C@H](n3cnc4c(N)ncnc43)O[C@@H]2COP(=O)(O)O[C@H]2[C@@H](O)[C@H](n3ccc(N)nc3=O)O[C@@H]2COP(=O)(O)O[C@H]2C[C@H](n3cc(C)c(=O)[nH]c3=O)O[C@@H]2COP(=O)(O)OC)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of [(2R,3S,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl methyl hydrogen phosphate?

The InChIKey is UUNLRCJMBPWLJN-VZJGIQTNSA-N. The full InChI is InChI=1S/C37H53N10O26P3/c1-14-7-46(37(55)44-32(14)53)21-6-15(16(68-21)9-65-74(56,57)63-3)72-75(58,59)66-11-19-29(27(52)33(70-19)45-5-4-20(38)43-36(45)54)73-76(60,61)67-10-18-28(64-8-17-23(48)24(49)25(50)35(62-2)71-17)26(51)34(69-18)47-13-42-22-30(39)40-12-41-31(22)47/h4-5,7,12-13,15-19,21,23-29,33-35,48-52H,6,8-11H2,1-3H3,(H,56,57)(H,58,59)(H,60,61)(H2,38,43,54)(H2,39,40,41)(H,44,53,55)/t15-,16+,17+,18+,19+,21+,23+,24-,25+,26+,27+,28+,29+,33+,34+,35-/m0/s1.

What are the key properties of [(2R,3S,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl methyl hydrogen phosphate?

Where does this data come from?

All data for [(2R,3S,5R)-3-[[(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methoxy]oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl methyl hydrogen phosphate is sourced from PubChem (CID 102378681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).