2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]propanoyl]amino]-3-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxypropanoyl]amino]-4-methylpentanoyl]amino]acetic acid

C44H78N18O18P2 — CID 10351373

IUPAC2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]propanoyl]amino]-3-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxypropanoyl]amino]-4-methylpentanoyl]amino]acetic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN=C(N)N)NC(=O)[C@H](CCCCN=C(N)N)NC(=O)[C@@H](N)CC(C)C)C(=O)NCC(=O)O
InChIInChI=1S/C44H78N18O18P2/c1-21(2)14-24(45)37(68)58-26(11-7-9-13-52-44(49)50)40(71)59-25(10-6-8-12-51-43(47)48)39(70)57-23(5)36(67)61-28(41(72)60-27(15-22(3)4)38(69)53-16-30(63)64)17-77-81(73,74)80-82(75,76)78-18-29-32(65)33(66)42(79-29)62-20-56-31-34(46)54-19-55-35(31)62/h19-29,32-33,42,65-66H,6-18,45H2,1-5H3,(H,53,69)(H,57,70)(H,58,68)(H,59,71)(H,60,72)(H,61,67)(H,63,64)(H,73,74)(H,75,76)(H2,46,54,55)(H4,47,48,51)(H4,49,50,52)/t23-,24-,25-,26-,27-,28-,29+,32+,33+,42+/m0/s1
InChIKeyFIDQQGVPDSFRLR-ZQYLDYAQSA-N
MW1209.16 g/mol
LogP-4.77
Rot. Bonds36

About 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]propanoyl]amino]-3-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxypropanoyl]amino]-4-methylpentanoyl]amino]acetic acid

2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]propanoyl]amino]-3-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxypropanoyl]amino]-4-methylpentanoyl]amino]acetic acid (PubChem CID 10351373) has the molecular formula C44H78N18O18P2 and a molecular weight of 1209.16 g/mol. Its IUPAC name is 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]propanoyl]amino]-3-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxypropanoyl]amino]-4-methylpentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]propanoyl]amino]-3-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxypropanoyl]amino]-4-methylpentanoyl]amino]acetic acid
PubChem CID10351373
Molecular FormulaC44H78N18O18P2
Molecular Weight1209.16 g/mol
Exact Mass1208.52
IUPAC Name2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]propanoyl]amino]-3-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxypropanoyl]amino]-4-methylpentanoyl]amino]acetic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN=C(N)N)NC(=O)[C@H](CCCCN=C(N)N)NC(=O)[C@@H](N)CC(C)C)C(=O)NCC(=O)O
InChIInChI=1S/C44H78N18O18P2/c1-21(2)14-24(45)37(68)58-26(11-7-9-13-52-44(49)50)40(71)59-25(10-6-8-12-51-43(47)48)39(70)57-23(5)36(67)61-28(41(72)60-27(15-22(3)4)38(69)53-16-30(63)64)17-77-81(73,74)80-82(75,76)78-18-29-32(65)33(66)42(79-29)62-20-56-31-34(46)54-19-55-35(31)62/h19-29,32-33,42,65-66H,6-18,45H2,1-5H3,(H,53,69)(H,57,70)(H,58,68)(H,59,71)(H,60,72)(H,61,67)(H,63,64)(H,73,74)(H,75,76)(H2,46,54,55)(H4,47,48,51)(H4,49,50,52)/t23-,24-,25-,26-,27-,28-,29+,32+,33+,42+/m0/s1
InChIKeyFIDQQGVPDSFRLR-ZQYLDYAQSA-N
XLogP-4.77
TPSA588.32 Ų
H-Bond Donors17
H-Bond Acceptors23
Rotatable Bonds36
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001209.16
LogP ≤ 5-4.77
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]propanoyl]amino]-3-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxypropanoyl]amino]-4-methylpentanoyl]amino]acetic acid with MolForge

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Related Compounds

(4S)-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
CID 11505635
CID 172640163
CID 172640163
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] (2S)-2-amino-6-(propanoylamino)hexanoate
CID 73254833
2-[(2S,4R)-5-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-4-hydroxy-3-oxopentan-2-yl]iminoacetic acid
CID 137348212
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 2,4,6-trimethyltetracosanoate
CID 122706653
CID 12000021
CID 12000021
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169494010
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 121487859
(3S)-3-amino-4-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]amino]-4-oxobutanoic acid
CID 67201596
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(octan-3-yloxy)phosphoryl] hydrogen phosphate
CID 87347794
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-propan-2-yloxyoxolan-2-yl]methyl hydrogen phosphate
CID 10651235
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate
CID 122551605

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]propanoyl]amino]-3-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxypropanoyl]amino]-4-methylpentanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]propanoyl]amino]-3-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxypropanoyl]amino]-4-methylpentanoyl]amino]acetic acid (CID 10351373) is 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]propanoyl]amino]-3-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxypropanoyl]amino]-4-methylpentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]propanoyl]amino]-3-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxypropanoyl]amino]-4-methylpentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]propanoyl]amino]-3-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxypropanoyl]amino]-4-methylpentanoyl]amino]acetic acid is CC(C)C[C@H](NC(=O)[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)NC(=O)[C@H](C)NC(=O)[C@H](CCCCN=C(N)N)NC(=O)[C@H](CCCCN=C(N)N)NC(=O)[C@@H](N)CC(C)C)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]propanoyl]amino]-3-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxypropanoyl]amino]-4-methylpentanoyl]amino]acetic acid?
The InChIKey is FIDQQGVPDSFRLR-ZQYLDYAQSA-N. The full InChI is InChI=1S/C44H78N18O18P2/c1-21(2)14-24(45)37(68)58-26(11-7-9-13-52-44(49)50)40(71)59-25(10-6-8-12-51-43(47)48)39(70)57-23(5)36(67)61-28(41(72)60-27(15-22(3)4)38(69)53-16-30(63)64)17-77-81(73,74)80-82(75,76)78-18-29-32(65)33(66)42(79-29)62-20-56-31-34(46)54-19-55-35(31)62/h19-29,32-33,42,65-66H,6-18,45H2,1-5H3,(H,53,69)(H,57,70)(H,58,68)(H,59,71)(H,60,72)(H,61,67)(H,63,64)(H,73,74)(H,75,76)(H2,46,54,55)(H4,47,48,51)(H4,49,50,52)/t23-,24-,25-,26-,27-,28-,29+,32+,33+,42+/m0/s1.
What are the key properties of 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]propanoyl]amino]-3-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxypropanoyl]amino]-4-methylpentanoyl]amino]acetic acid?
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]propanoyl]amino]-3-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxypropanoyl]amino]-4-methylpentanoyl]amino]acetic acid has a molecular weight of 1209.16 g/mol, XLogP of -4.77, 36 rotatable bonds, 17 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]-6-(diaminomethylideneamino)hexanoyl]amino]propanoyl]amino]-3-[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxypropanoyl]amino]-4-methylpentanoyl]amino]acetic acid is sourced from PubChem (CID 10351373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).